4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C28H25F3N2O5S — CID 122511048

IUPAC4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H25F3N2O5S/c1-18-8-10-20(11-9-18)23-16-27(28(29,30)31,32-25(34)24(23)26(35)33-39(2,36)37)21-12-14-22(15-13-21)38-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyGPANQDQNKFDQIF-UHFFFAOYSA-N
MW558.58 g/mol
LogP4.38
Rot. Bonds7

About 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122511048) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122511048
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC Name4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H25F3N2O5S/c1-18-8-10-20(11-9-18)23-16-27(28(29,30)31,32-25(34)24(23)26(35)33-39(2,36)37)21-12-14-22(15-13-21)38-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyGPANQDQNKFDQIF-UHFFFAOYSA-N
XLogP4.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide 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

N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362710
N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
CID 122362882
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733
(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 71582675
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
1-[1-(4-methylphenyl)cyclopropyl]-3-(4-phenylmethoxyphenyl)urea
CID 113215329
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
4-[(4-methylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3304613
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122511048) is 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is GPANQDQNKFDQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-18-8-10-20(11-9-18)23-16-27(28(29,30)31,32-25(34)24(23)26(35)33-39(2,36)37)21-12-14-22(15-13-21)38-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 558.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122511048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).