1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone

C24H24F3NO5S — CID 91343750

IUPAC1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1c(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(CC(C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C24H24F3NO5S/c1-14(29)10-18-13-20(22(30)11-16-4-7-19(8-5-16)34(3,31)32)15(2)28(18)21-9-6-17(25)12-23(21)33-24(26)27/h4-9,12-14,24,29H,10-11H2,1-3H3
InChIKeyBKFAOMDXUFLKLU-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.28
Rot. Bonds9

About 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 91343750) has the molecular formula C24H24F3NO5S and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID91343750
Molecular FormulaC24H24F3NO5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1c(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(CC(C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C24H24F3NO5S/c1-14(29)10-18-13-20(22(30)11-16-4-7-19(8-5-16)34(3,31)32)15(2)28(18)21-9-6-17(25)12-23(21)33-24(26)27/h4-9,12-14,24,29H,10-11H2,1-3H3
InChIKeyBKFAOMDXUFLKLU-UHFFFAOYSA-N
XLogP4.28
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279098
1-(2,5-dimethoxyphenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 4680215
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45278859
1-[4-chloro-2-(difluoromethoxy)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45278861
1-[4-fluoro-2-(trifluoromethoxy)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45278939
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45278940
1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279018
1-[4-chloro-2-(trifluoromethoxy)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279021
1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58482972
N-(3-chloro-4-methylsulfonylphenyl)-1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58482980
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2R)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482981
1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58483003

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 91343750) is 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone is Cc1c(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(CC(C)O)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is BKFAOMDXUFLKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5S/c1-14(29)10-18-13-20(22(30)11-16-4-7-19(8-5-16)34(3,31)32)15(2)28(18)21-9-6-17(25)12-23(21)33-24(26)27/h4-9,12-14,24,29H,10-11H2,1-3H3.
What are the key properties of 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 495.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 91343750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).