(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C17H10ClF3N2O2 — CID 54727447

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/b15-14-
InChIKeyMFQWSWSYRAFLJC-PFONDFGASA-N
MW366.73 g/mol
LogP4.79
Rot. Bonds3

About (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 54727447) has the molecular formula C17H10ClF3N2O2 and a molecular weight of 366.73 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID54727447
Molecular FormulaC17H10ClF3N2O2
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/b15-14-
InChIKeyMFQWSWSYRAFLJC-PFONDFGASA-N
XLogP4.79
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727459
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67839956
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
CID 11197815
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
N'-(3-chloro-4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108530569
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 54727447) is (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MFQWSWSYRAFLJC-PFONDFGASA-N. The full InChI is InChI=1S/C17H10ClF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/b15-14-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 366.73 g/mol, XLogP of 4.79, 3 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-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 54727447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).