(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C18H12ClF3N2O — CID 7801437

IUPAC(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N2O/c1-11-15(19)6-3-7-16(11)24-17(25)13(10-23)8-12-4-2-5-14(9-12)18(20,21)22/h2-9H,1H3,(H,24,25)/b13-8+
InChIKeyHLQSKCUQLOYKRJ-MDWZMJQESA-N
MW364.75 g/mol
LogP5.21
Rot. Bonds3

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 7801437) has the molecular formula C18H12ClF3N2O and a molecular weight of 364.75 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID7801437
Molecular FormulaC18H12ClF3N2O
Molecular Weight364.75 g/mol
Exact Mass364.06
IUPAC Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N2O/c1-11-15(19)6-3-7-16(11)24-17(25)13(10-23)8-12-4-2-5-14(9-12)18(20,21)22/h2-9H,1H3,(H,24,25)/b13-8+
InChIKeyHLQSKCUQLOYKRJ-MDWZMJQESA-N
XLogP5.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.75
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3134887
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2713741
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 7801437) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HLQSKCUQLOYKRJ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H12ClF3N2O/c1-11-15(19)6-3-7-16(11)24-17(25)13(10-23)8-12-4-2-5-14(9-12)18(20,21)22/h2-9H,1H3,(H,24,25)/b13-8+.
What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 364.75 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 7801437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).