(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C30H24F3N3O2 — CID 126251451

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H24F3N3O2/c1-20-15-23(16-24(18-34)29(37)35-26-10-6-9-25(17-26)30(31,32)33)21(2)36(20)27-11-13-28(14-12-27)38-19-22-7-4-3-5-8-22/h3-17H,19H2,1-2H3,(H,35,37)/b24-16-
InChIKeyQCNVNJCJAPLAHD-JLPGSUDCSA-N
MW515.54 g/mol
LogP7.24
Rot. Bonds7

About (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126251451) has the molecular formula C30H24F3N3O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126251451
Molecular FormulaC30H24F3N3O2
Molecular Weight515.54 g/mol
Exact Mass515.18
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H24F3N3O2/c1-20-15-23(16-24(18-34)29(37)35-26-10-6-9-25(17-26)30(31,32)33)21(2)36(20)27-11-13-28(14-12-27)38-19-22-7-4-3-5-8-22/h3-17H,19H2,1-2H3,(H,35,37)/b24-16-
InChIKeyQCNVNJCJAPLAHD-JLPGSUDCSA-N
XLogP7.24
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[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-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126242502
(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2388853
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3529519
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3432852
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126243257
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2263476
2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1362923
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126251451) is (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QCNVNJCJAPLAHD-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H24F3N3O2/c1-20-15-23(16-24(18-34)29(37)35-26-10-6-9-25(17-26)30(31,32)33)21(2)36(20)27-11-13-28(14-12-27)38-19-22-7-4-3-5-8-22/h3-17H,19H2,1-2H3,(H,35,37)/b24-16-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 515.54 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126251451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).