4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile

C27H25F3N4O3 — CID 145008134

IUPAC4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile
SMILESCC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(C#N)cc1-c1ccc(=O)n(C)c1)N(C)O
InChIInChI=1S/C27H25F3N4O3/c1-16(32-21-7-5-6-20(13-21)27(28,29)30)25(17(2)35)26(34(4)37)22-10-8-18(14-31)12-23(22)19-9-11-24(36)33(3)15-19/h5-13,15,26,32,37H,1-4H3/b25-16-/t26-/m1/s1
InChIKeyZLNIUWMSGSXFET-PKVQIGPHSA-N
MW510.52 g/mol
LogP5.28
Rot. Bonds7

About 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile

4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile (PubChem CID 145008134) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile
PubChem CID145008134
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile
SMILESCC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(C#N)cc1-c1ccc(=O)n(C)c1)N(C)O
InChIInChI=1S/C27H25F3N4O3/c1-16(32-21-7-5-6-20(13-21)27(28,29)30)25(17(2)35)26(34(4)37)22-10-8-18(14-31)12-23(22)19-9-11-24(36)33(3)15-19/h5-13,15,26,32,37H,1-4H3/b25-16-/t26-/m1/s1
InChIKeyZLNIUWMSGSXFET-PKVQIGPHSA-N
XLogP5.28
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile
CID 145008137
4-[(R)-[hydroxy(methyl)amino]-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-(1-methyl-2-oxo-4-pyridinyl)benzonitrile
CID 145008038
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium
CID 144648879
N-[3-[5-(4-cyanophenyl)-2-oxo-1-pyridinyl]phenyl]acetamide
CID 44544152
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3-carboxamide
CID 69353347
3-[(tert-butylamino)methyl]-4-[[hydroxy(methyl)amino]-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 145008060
2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 69351639
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 69353297
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683

Frequently Asked Questions

What is the IUPAC name of 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile?
The IUPAC name of 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile (CID 145008134) is 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile.
What is the SMILES notation for 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile?
The canonical SMILES for 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile is CC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(C#N)cc1-c1ccc(=O)n(C)c1)N(C)O.
What is the InChIKey of 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile?
The InChIKey is ZLNIUWMSGSXFET-PKVQIGPHSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-16(32-21-7-5-6-20(13-21)27(28,29)30)25(17(2)35)26(34(4)37)22-10-8-18(14-31)12-23(22)19-9-11-24(36)33(3)15-19/h5-13,15,26,32,37H,1-4H3/b25-16-/t26-/m1/s1.
What are the key properties of 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile?
4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile has a molecular weight of 510.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile is sourced from PubChem (CID 145008134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).