(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C16H12FN3O — CID 6122772

IUPAC(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(F)c1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H12FN3O/c17-15-5-1-3-12(8-15)7-14(9-18)16(21)20-11-13-4-2-6-19-10-13/h1-8,10H,11H2,(H,20,21)/b14-7+
InChIKeySAWLYPLQSICDFG-VGOFMYFVSA-N
MW281.29 g/mol
LogP2.44
Rot. Bonds4

About (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 6122772) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID6122772
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(F)c1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H12FN3O/c17-15-5-1-3-12(8-15)7-14(9-18)16(21)20-11-13-4-2-6-19-10-13/h1-8,10H,11H2,(H,20,21)/b14-7+
InChIKeySAWLYPLQSICDFG-VGOFMYFVSA-N
XLogP2.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2314487
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 112979568
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837405
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292082
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 6122772) is (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C\c1cccc(F)c1)C(=O)NCc1cccnc1.
What is the InChIKey of (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is SAWLYPLQSICDFG-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-15-5-1-3-12(8-15)7-14(9-18)16(21)20-11-13-4-2-6-19-10-13/h1-8,10H,11H2,(H,20,21)/b14-7+.
What are the key properties of (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 281.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6122772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).