[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate

C31H35F3N2O7 — CID 139562908

IUPAC[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate
SMILESC=N/C(C(=O)N[C@H](C(=O)O[C@@H](C)[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(C)C)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C31H35F3N2O7/c1-8-24(40-7)28(42-20(5)37)26(35-6)29(38)36-25(18(2)3)30(39)41-19(4)27(21-12-10-9-11-13-21)43-23-16-14-22(15-17-23)31(32,33)34/h8-19,25,27H,6H2,1-5,7H3,(H,36,38)/b24-8+,28-26+/t19-,25-,27-/m0/s1
InChIKeyRPYSCYNEFXDVBX-KGZCAOBPSA-N
MW604.62 g/mol
LogP5.92
Rot. Bonds13

About [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate

[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate (PubChem CID 139562908) has the molecular formula C31H35F3N2O7 and a molecular weight of 604.62 g/mol. Its IUPAC name is [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate
PubChem CID139562908
Molecular FormulaC31H35F3N2O7
Molecular Weight604.62 g/mol
Exact Mass604.24
IUPAC Name[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate
SMILESC=N/C(C(=O)N[C@H](C(=O)O[C@@H](C)[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(C)C)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C31H35F3N2O7/c1-8-24(40-7)28(42-20(5)37)26(35-6)29(38)36-25(18(2)3)30(39)41-19(4)27(21-12-10-9-11-13-21)43-23-16-14-22(15-17-23)31(32,33)34/h8-19,25,27H,6H2,1-5,7H3,(H,36,38)/b24-8+,28-26+/t19-,25-,27-/m0/s1
InChIKeyRPYSCYNEFXDVBX-KGZCAOBPSA-N
XLogP5.92
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
CID 139562918
[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
CID 139472961
[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
CID 139472799
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
CID 68500952
[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
CID 12002871
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate
CID 118519712
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate?
The IUPAC name of [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate (CID 139562908) is [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate?
The canonical SMILES for [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate is C=N/C(C(=O)N[C@H](C(=O)O[C@@H](C)[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(C)C)=C(OC(C)=O)\C(=C/C)OC.
What is the InChIKey of [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate?
The InChIKey is RPYSCYNEFXDVBX-KGZCAOBPSA-N. The full InChI is InChI=1S/C31H35F3N2O7/c1-8-24(40-7)28(42-20(5)37)26(35-6)29(38)36-25(18(2)3)30(39)41-19(4)27(21-12-10-9-11-13-21)43-23-16-14-22(15-17-23)31(32,33)34/h8-19,25,27H,6H2,1-5,7H3,(H,36,38)/b24-8+,28-26+/t19-,25-,27-/m0/s1.
What are the key properties of [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate?
[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate has a molecular weight of 604.62 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 139562908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).