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

C24H25F3N2O4S — CID 58538835

IUPAC1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCCCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4S/c1-16-20(23(31)28-17-9-11-18(12-10-17)34(2,32)33)15-29(13-5-6-14-30)22(16)19-7-3-4-8-21(19)24(25,26)27/h3-4,7-12,15,30H,5-6,13-14H2,1-2H3,(H,28,31)
InChIKeyHYWBIXLFQBAOEJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.91
Rot. Bonds8

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

1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 58538835) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID58538835
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCCCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4S/c1-16-20(23(31)28-17-9-11-18(12-10-17)34(2,32)33)15-29(13-5-6-14-30)22(16)19-7-3-4-8-21(19)24(25,26)27/h3-4,7-12,15,30H,5-6,13-14H2,1-2H3,(H,28,31)
InChIKeyHYWBIXLFQBAOEJ-UHFFFAOYSA-N
XLogP4.91
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
CID 174693478
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
[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174693474
5-(2,6-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 59807710
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 142762448
5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58488522

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 58538835) is 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCCCO)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is HYWBIXLFQBAOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-16-20(23(31)28-17-9-11-18(12-10-17)34(2,32)33)15-29(13-5-6-14-30)22(16)19-7-3-4-8-21(19)24(25,26)27/h3-4,7-12,15,30H,5-6,13-14H2,1-2H3,(H,28,31).
What are the key properties of 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 58538835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).