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

C24H25F3N2O4S — CID 45380782

IUPAC1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4S/c1-14-20(23(31)28-17-9-11-18(12-10-17)34(4,32)33)13-29(15(2)16(3)30)22(14)19-7-5-6-8-21(19)24(25,26)27/h5-13,15-16,30H,1-4H3,(H,28,31)/t15-,16+/m1/s1
InChIKeyAAJDXRXNKJLUSF-CVEARBPZSA-N
MW494.54 g/mol
LogP5.08
Rot. Bonds6

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

1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 45380782) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID45380782
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4S/c1-14-20(23(31)28-17-9-11-18(12-10-17)34(4,32)33)13-29(15(2)16(3)30)22(14)19-7-5-6-8-21(19)24(25,26)27/h5-13,15-16,30H,1-4H3,(H,28,31)/t15-,16+/m1/s1
InChIKeyAAJDXRXNKJLUSF-CVEARBPZSA-N
XLogP5.08
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Esaxerenone
CID 25052023
5-[4-Fluoro-2-(trifluoromethyl)phenyl]-1-[(1R,2S)-2-hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45380783
1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S,3S)-3-hydroxybutan-2-yl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 137643684
N-tert-butyl-1-[3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-4-phenyl-pyrrole-3-carboxamide
CID 499940
US12527763, Example 3
CID 156297788
US12527763, Example 7
CID 156297797
US12527763, Example 1
CID 156297809
US12527763, Example 5
CID 156297823
US12527763, Example 6
CID 156297824
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11495801
1,4-dimethyl-5-(2-trifluoromethyl-phenyl)-1H-pyrrole-3-carboxylic acid (4-methanesulfonyl-phenyl)-amide
CID 25052024
5-[4-Chloro-2-(trifluoromethyl)phenyl]-1-[(1R,2S)-2-hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45138956

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 45380782) is 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is AAJDXRXNKJLUSF-CVEARBPZSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-14-20(23(31)28-17-9-11-18(12-10-17)34(4,32)33)13-29(15(2)16(3)30)22(14)19-7-5-6-8-21(19)24(25,26)27/h5-13,15-16,30H,1-4H3,(H,28,31)/t15-,16+/m1/s1.
What are the key properties of 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 45380782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).