(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide

C17H13ClFN3O — CID 108860895

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFN3O/c18-14-3-7-16(8-4-14)22-17(23)13(9-20)11-21-10-12-1-5-15(19)6-2-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyHWOCVQHRDBPROJ-QBFSEMIESA-N
MW329.76 g/mol
LogP3.61
Rot. Bonds5

About (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide (PubChem CID 108860895) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
PubChem CID108860895
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFN3O/c18-14-3-7-16(8-4-14)22-17(23)13(9-20)11-21-10-12-1-5-15(19)6-2-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyHWOCVQHRDBPROJ-QBFSEMIESA-N
XLogP3.61
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827483
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-2-cyano-N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108851820
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855349
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855164
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827562
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851071
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide (CID 108860895) is (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide is N#C/C(=C/NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide?
The InChIKey is HWOCVQHRDBPROJ-QBFSEMIESA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-14-3-7-16(8-4-14)22-17(23)13(9-20)11-21-10-12-1-5-15(19)6-2-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide has a molecular weight of 329.76 g/mol, XLogP of 3.61, 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)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108860895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).