1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide

C22H23F3N2O4S — CID 162571984

IUPAC1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1[C@H]1C=CC=CC1C(F)(F)F
InChIInChI=1S/C22H23F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,17,19,28H,11-12H2,1-2H3,(H,26,29)/t17-,19?/m0/s1
InChIKeyLTPFUJRKFCSALO-KKFHFHRHSA-N
MW468.50 g/mol
LogP3.83
Rot. Bonds6

About 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide

1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide (PubChem CID 162571984) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide
PubChem CID162571984
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1[C@H]1C=CC=CC1C(F)(F)F
InChIInChI=1S/C22H23F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,17,19,28H,11-12H2,1-2H3,(H,26,29)/t17-,19?/m0/s1
InChIKeyLTPFUJRKFCSALO-KKFHFHRHSA-N
XLogP3.83
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
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
5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807934
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
CID 67377491
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
5-(2,6-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 59807710
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide (CID 162571984) is 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1[C@H]1C=CC=CC1C(F)(F)F.
What is the InChIKey of 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide?
The InChIKey is LTPFUJRKFCSALO-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,17,19,28H,11-12H2,1-2H3,(H,26,29)/t17-,19?/m0/s1.
What are the key properties of 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide?
1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 162571984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).