(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide

C17H13FN2O — CID 9246098

IUPAC(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
SMILESN#C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O/c18-15-9-7-14(8-10-15)16(12-19)20-17(21)11-6-13-4-2-1-3-5-13/h1-11,16H,(H,20,21)/b11-6+/t16-/m1/s1
InChIKeyVTCDFKBVQCMBIB-HKUPYCBJSA-N
MW280.30 g/mol
LogP3.22
Rot. Bonds4

About (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide

(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 9246098) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
PubChem CID9246098
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
SMILESN#C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O/c18-15-9-7-14(8-10-15)16(12-19)20-17(21)11-6-13-4-2-1-3-5-13/h1-11,16H,(H,20,21)/b11-6+/t16-/m1/s1
InChIKeyVTCDFKBVQCMBIB-HKUPYCBJSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.22
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

1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea
CID 60706067
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71865211
cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide
CID 10178290
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56584569
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-N-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 43907234
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide (CID 9246098) is (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide is N#C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is VTCDFKBVQCMBIB-HKUPYCBJSA-N. The full InChI is InChI=1S/C17H13FN2O/c18-15-9-7-14(8-10-15)16(12-19)20-17(21)11-6-13-4-2-1-3-5-13/h1-11,16H,(H,20,21)/b11-6+/t16-/m1/s1.
What are the key properties of (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide?
(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 280.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9246098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).