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Depiction
Upstream Precursor
ATALOFNDEOCMKK-OITMNORJSA-N
Aprepitant
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)…
Depth 1
Depiction
Product
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depiction
Upstream Precursor
CXAQOLFUIZCJSQ-UHFFFAOYSA-N
AprepitantN-Oxide
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C([N+](CCO2)(CC3=NNC(=O…
Depth 2
Depiction
Product
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depiction
Upstream Precursor
IYMBQUGLMBDUDY-UHFFFAOYSA-N
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C([N+](CCO2)(CC3=NNC(=O…
Depth 1
Depiction
Product
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…

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Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 1
Depiction
Downstream Successor
XPDWGBQVDMORPB-UHFFFAOYSA-N
Trifluoromethane
C(F)(F)F
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 3
Depiction
Downstream Successor
YYAVFICKLOZRFJ-UHFFFAOYSA-N
C(=C(C=C(C(F)(F)F)C(O)=O)C(F)(F)F)C(=O)O
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 2
Depiction
Downstream Successor
MCYCSIKSZLARBD-UHFFFAOYSA-N
1-(3,5-Bis(trifluoromethyl)phenyl)ethan-1-one
CC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 1
Depiction
Downstream Successor
YLAKZWGIZJMOJV-UHFFFAOYSA-N
2,5-Dihydro-5-oxo-1H-1,2,4-triazole-3-carboxaldehyde
C(c1n[nH]c(=O)[nH]1)=O
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 3
Depiction
Downstream Successor
ABXGMGUHGLQMAW-UHFFFAOYSA-N
3'-(Trifluoromethyl)acetophenone
CC(=O)C1=CC(=CC=C1)C(F)(F)F
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 3
Depiction
Downstream Successor
AVNFUXJMRWQOPU-UHFFFAOYSA-N
CC(C1=CC(=CC(=C1O)O)C(F)(F)F)=O
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 3
Depiction
Downstream Successor
HKYUVTVNEZEOGM-UHFFFAOYSA-N
CC(C1=CC(=C(C(=C1)O)O)C(F)(F)F)=O
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 3
Depiction
Downstream Successor
LZTSCEYDCZBRCJ-UHFFFAOYSA-N
4,5-dihydro-1H-1,2,4-triazol-5-one
[nH]1cnc(n1)O
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 2
Depiction
Downstream Successor
HTMIYGCOUXEZTM-UHFFFAOYSA-N
3-Acetyl-5-(trifluoromethyl)benzoic acid
CC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(O)=O
Depiction
Precursor
YOBMIXIISZAQGF-UHFFFAOYSA-N
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)…
Depth 2
Depiction
Downstream Successor
MMSCIQKQJVBPIR-UHFFFAOYSA-N
1-(3,5-Bis(trifluoromethyl)phenyl)ethanol
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O

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No Original Precursors

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No Dead-Ends

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