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Esaxerenone

C22H21F3N2O4S — CID 25052023

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O4S/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/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
InChIKeyNOSNHVJANRODGR-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.13
Rot. Bonds6

About Esaxerenone

Esaxerenone (PubChem CID 25052023) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameEsaxerenone
PubChem CID25052023
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O4S/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/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
InChIKeyNOSNHVJANRODGR-UHFFFAOYSA-N
XLogP4.13
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11495801
1,5-bis-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (4-methanesulfonyl-phenyl) amide
CID 11576344
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
1-[(1R,2S)-2-Hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45380782
5-(2-chloro-4-fluorophenyl)-1-[(1R,2S)-2-hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45380876
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483009
5-(2-chloro-4-fluorophenyl)-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58488512
1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58488513
5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 58488515

Frequently Asked Questions

What is the IUPAC name of Esaxerenone?
The IUPAC name of Esaxerenone (CID 25052023) is 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for Esaxerenone?
The canonical SMILES for Esaxerenone is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of Esaxerenone?
The InChIKey is NOSNHVJANRODGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/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/h3-10,13,28H,11-12H2,1-2H3,(H,26,29).
What are the key properties of Esaxerenone?
Esaxerenone has a molecular weight of 466.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Esaxerenone is sourced from PubChem (CID 25052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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