3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide

C21H20ClFN2O — CID 91453719

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)C(C#N)=Cc1c(Cl)ccc(C)c1F)c1ccccc1
InChIInChI=1S/C21H20ClFN2O/c1-3-7-19(15-8-5-4-6-9-15)25-21(26)16(13-24)12-17-18(22)11-10-14(2)20(17)23/h4-6,8-12,19H,3,7H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyOKBRICQZJBHPPW-IBGZPJMESA-N
MW370.86 g/mol
LogP5.35
Rot. Bonds6

About 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide

3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide (PubChem CID 91453719) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
PubChem CID91453719
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)C(C#N)=Cc1c(Cl)ccc(C)c1F)c1ccccc1
InChIInChI=1S/C21H20ClFN2O/c1-3-7-19(15-8-5-4-6-9-15)25-21(26)16(13-24)12-17-18(22)11-10-14(2)20(17)23/h4-6,8-12,19H,3,7H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyOKBRICQZJBHPPW-IBGZPJMESA-N
XLogP5.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide (CID 91453719) is 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide.
What is the SMILES notation for 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide is CCC[C@H](NC(=O)C(C#N)=Cc1c(Cl)ccc(C)c1F)c1ccccc1.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The InChIKey is OKBRICQZJBHPPW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-3-7-19(15-8-5-4-6-9-15)25-21(26)16(13-24)12-17-18(22)11-10-14(2)20(17)23/h4-6,8-12,19H,3,7H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide has a molecular weight of 370.86 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide is sourced from PubChem (CID 91453719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).