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

C18H12ClF3N2O2 — CID 54727974

IUPAC(Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,25H,1H3,(H,24,26)/b13-10-
InChIKeyLDZRXBOVXHDXDV-RAXLEYEMSA-N
MW380.75 g/mol
LogP5.32
Rot. Bonds3

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

(Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (PubChem CID 54727974) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
PubChem CID54727974
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name(Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,25H,1H3,(H,24,26)/b13-10-
InChIKeyLDZRXBOVXHDXDV-RAXLEYEMSA-N
XLogP5.32
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (CID 54727974) is (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F.
What is the InChIKey of (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is LDZRXBOVXHDXDV-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-10(25)13(9-23)17(26)24-16-7-6-11(8-14(16)18(20,21)22)12-4-2-3-5-15(12)19/h2-8,25H,1H3,(H,24,26)/b13-10-.
What are the key properties of (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
(Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 380.75 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(2-chlorophenyl)-2-(trifluoromethyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 54727974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).