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

C24H24F4N2O4S — CID 58488522

IUPAC5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C(C)C(C)O)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C24H24F4N2O4S/c1-13-20(23(32)29-17-6-8-18(9-7-17)35(4,33)34)12-30(14(2)15(3)31)22(13)19-10-5-16(25)11-21(19)24(26,27)28/h5-12,14-15,31H,1-4H3,(H,29,32)
InChIKeyRKOXRANVRDCFQL-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.22
Rot. Bonds6

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

5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 58488522) has the molecular formula C24H24F4N2O4S and a molecular weight of 512.53 g/mol. Its IUPAC name is 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID58488522
Molecular FormulaC24H24F4N2O4S
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC Name5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C(C)C(C)O)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C24H24F4N2O4S/c1-13-20(23(32)29-17-6-8-18(9-7-17)35(4,33)34)12-30(14(2)15(3)31)22(13)19-10-5-16(25)11-21(19)24(26,27)28/h5-12,14-15,31H,1-4H3,(H,29,32)
InChIKeyRKOXRANVRDCFQL-UHFFFAOYSA-N
XLogP5.22
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chloro-4-fluorophenyl)-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45380876
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
CID 59808065
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 143973722
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 58488522) is 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C(C)C(C)O)c1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is RKOXRANVRDCFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O4S/c1-13-20(23(32)29-17-6-8-18(9-7-17)35(4,33)34)12-30(14(2)15(3)31)22(13)19-10-5-16(25)11-21(19)24(26,27)28/h5-12,14-15,31H,1-4H3,(H,29,32).
What are the key properties of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 58488522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).