(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide

C32H29FN2O2 — CID 46056872

IUPAC(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C32H29FN2O2/c1-24(28-12-6-3-7-13-28)34-31(36)22-27-11-8-14-30(21-27)35(23-26-15-18-29(33)19-16-26)32(37)20-17-25-9-4-2-5-10-25/h2-21,24H,22-23H2,1H3,(H,34,36)/b20-17+
InChIKeyCTGLYFCFLGYLRS-LVZFUZTISA-N
MW492.59 g/mol
LogP6.49
Rot. Bonds9

About (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 46056872) has the molecular formula C32H29FN2O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID46056872
Molecular FormulaC32H29FN2O2
Molecular Weight492.59 g/mol
Exact Mass492.22
IUPAC Name(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C32H29FN2O2/c1-24(28-12-6-3-7-13-28)34-31(36)22-27-11-8-14-30(21-27)35(23-26-15-18-29(33)19-16-26)32(37)20-17-25-9-4-2-5-10-25/h2-21,24H,22-23H2,1H3,(H,34,36)/b20-17+
InChIKeyCTGLYFCFLGYLRS-LVZFUZTISA-N
XLogP6.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide
CID 58702326
N-benzyl-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]propanamide
CID 42859248
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957911
(E)-N-benzyl-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056572
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 92987122
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-benzyl-4-methyl-N-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 93333842
2-[3-[benzyl-(2-phenoxyacetyl)amino]phenyl]-N-(1-phenylethyl)acetamide
CID 46056741
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide (CID 46056872) is (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide is CC(NC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is CTGLYFCFLGYLRS-LVZFUZTISA-N. The full InChI is InChI=1S/C32H29FN2O2/c1-24(28-12-6-3-7-13-28)34-31(36)22-27-11-8-14-30(21-27)35(23-26-15-18-29(33)19-16-26)32(37)20-17-25-9-4-2-5-10-25/h2-21,24H,22-23H2,1H3,(H,34,36)/b20-17+.
What are the key properties of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 492.59 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46056872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).