4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C29H27F3N2O4S — CID 174214288

IUPAC4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCOCc2ccccc2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F3N2O4S/c1-20-25(28(35)33-22-12-14-23(15-13-22)39(2,36)37)18-34(16-17-38-19-21-8-4-3-5-9-21)27(20)24-10-6-7-11-26(24)29(30,31)32/h3-15,18H,16-17,19H2,1-2H3,(H,33,35)
InChIKeyRMBBJOHTYUBDEF-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.35
Rot. Bonds9

About 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 174214288) has the molecular formula C29H27F3N2O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID174214288
Molecular FormulaC29H27F3N2O4S
Molecular Weight556.61 g/mol
Exact Mass556.16
IUPAC Name4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCOCc2ccccc2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F3N2O4S/c1-20-25(28(35)33-22-12-14-23(15-13-22)39(2,36)37)18-34(16-17-38-19-21-8-4-3-5-9-21)27(20)24-10-6-7-11-26(24)29(30,31)32/h3-15,18H,16-17,19H2,1-2H3,(H,33,35)
InChIKeyRMBBJOHTYUBDEF-UHFFFAOYSA-N
XLogP6.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
CID 174693478
5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 142762448
5-(2-methoxyphenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 59808179
1-(2-hydroxy-3-phenoxypropyl)-4-methyl-5-(2-methylphenyl)-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807960
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide
CID 162571984
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
5-(2,6-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 59807710
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 174214288) is 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCOCc2ccccc2)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is RMBBJOHTYUBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4S/c1-20-25(28(35)33-22-12-14-23(15-13-22)39(2,36)37)18-34(16-17-38-19-21-8-4-3-5-9-21)27(20)24-10-6-7-11-26(24)29(30,31)32/h3-15,18H,16-17,19H2,1-2H3,(H,33,35).
What are the key properties of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 174214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).