2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C18H12F3N3O3 — CID 3134887

IUPAC2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O3/c1-11-7-15(24(26)27)5-6-16(11)23-17(25)13(10-22)8-12-3-2-4-14(9-12)18(19,20)21/h2-9H,1H3,(H,23,25)
InChIKeyRYMOGBHLGPULNN-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.47
Rot. Bonds4

About 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 3134887) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID3134887
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O3/c1-11-7-15(24(26)27)5-6-16(11)23-17(25)13(10-22)8-12-3-2-4-14(9-12)18(19,20)21/h2-9H,1H3,(H,23,25)
InChIKeyRYMOGBHLGPULNN-UHFFFAOYSA-N
XLogP4.47
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyano-N-(2-methyl-4-nitrophenyl)-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

(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7801437
(Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 98313875
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126096043
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128283
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 3134887) is 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RYMOGBHLGPULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-11-7-15(24(26)27)5-6-16(11)23-17(25)13(10-22)8-12-3-2-4-14(9-12)18(19,20)21/h2-9H,1H3,(H,23,25).
What are the key properties of 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 375.31 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3134887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).