5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C24H25F3N2O4S — CID 135157756

IUPAC5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1ccc(C(F)(F)F)c(-c2c(C)c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cn2CCO)c1C
InChIInChI=1S/C24H25F3N2O4S/c1-14-5-10-20(24(25,26)27)21(15(14)2)22-16(3)19(13-29(22)11-12-30)23(31)28-17-6-8-18(9-7-17)34(4,32)33/h5-10,13,30H,11-12H2,1-4H3,(H,28,31)
InChIKeyXOOXOSASBYBDRT-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.75
Rot. Bonds6

About 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 135157756) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID135157756
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1ccc(C(F)(F)F)c(-c2c(C)c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cn2CCO)c1C
InChIInChI=1S/C24H25F3N2O4S/c1-14-5-10-20(24(25,26)27)21(15(14)2)22-16(3)19(13-29(22)11-12-30)23(31)28-17-6-8-18(9-7-17)34(4,32)33/h5-10,13,30H,11-12H2,1-4H3,(H,28,31)
InChIKeyXOOXOSASBYBDRT-UHFFFAOYSA-N
XLogP4.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide
CID 162571984
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
5-(2,6-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 59807710
5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58488522
5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807934
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
CID 67377491
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 135157756) is 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1ccc(C(F)(F)F)c(-c2c(C)c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cn2CCO)c1C.
What is the InChIKey of 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is XOOXOSASBYBDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-14-5-10-20(24(25,26)27)21(15(14)2)22-16(3)19(13-29(22)11-12-30)23(31)28-17-6-8-18(9-7-17)34(4,32)33/h5-10,13,30H,11-12H2,1-4H3,(H,28,31).
What are the key properties of 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 135157756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).