(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide

C17H15ClFN3O — CID 145260183

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide
SMILES[H]/N=C(/C=C(/C)C(=O)NCc1ccc(Cl)cc1)c1ccc(F)nc1
InChIInChI=1S/C17H15ClFN3O/c1-11(8-15(20)13-4-7-16(19)21-10-13)17(23)22-9-12-2-5-14(18)6-3-12/h2-8,10,20H,9H2,1H3,(H,22,23)/b11-8-,20-15-
InChIKeyNUPHEHIBLCIJMI-FNUITDIJSA-N
MW331.78 g/mol
LogP3.50
Rot. Bonds5

About (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide

(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide (PubChem CID 145260183) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide
PubChem CID145260183
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide
SMILES[H]/N=C(/C=C(/C)C(=O)NCc1ccc(Cl)cc1)c1ccc(F)nc1
InChIInChI=1S/C17H15ClFN3O/c1-11(8-15(20)13-4-7-16(19)21-10-13)17(23)22-9-12-2-5-14(18)6-3-12/h2-8,10,20H,9H2,1H3,(H,22,23)/b11-8-,20-15-
InChIKeyNUPHEHIBLCIJMI-FNUITDIJSA-N
XLogP3.50
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide
CID 145260347
(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
CID 135031821
(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide
CID 155778817
6-fluoro-N-[[4-[1-[(6-fluoropyridine-3-carbonyl)amino]ethyl]phenyl]methyl]pyridine-3-carboxamide
CID 154837884
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
6-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 146193236
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
N-[(4-chlorophenyl)methyl]-6-(2-fluoroanilino)pyridine-3-carboxamide
CID 109157003
(Z)-1-(4-chlorophenyl)-3-methoxypent-2-en-1-imine
CID 89363939
(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 6995762

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide (CID 145260183) is (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide is [H]/N=C(/C=C(/C)C(=O)NCc1ccc(Cl)cc1)c1ccc(F)nc1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide?
The InChIKey is NUPHEHIBLCIJMI-FNUITDIJSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-11(8-15(20)13-4-7-16(19)21-10-13)17(23)22-9-12-2-5-14(18)6-3-12/h2-8,10,20H,9H2,1H3,(H,22,23)/b11-8-,20-15-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide has a molecular weight of 331.78 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide is sourced from PubChem (CID 145260183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).