1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide

C31H33FN2O4S — CID 76800127

IUPAC1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide
SMILESCc1cc(F)ccc1-n1c(CC(C)OCc2ccccc2)cc(C(=O)Nc2ccc(S(C)(=O)=O)c(C)c2)c1C
InChIInChI=1S/C31H33FN2O4S/c1-20-15-25(32)11-13-29(20)34-23(4)28(18-27(34)17-22(3)38-19-24-9-7-6-8-10-24)31(35)33-26-12-14-30(21(2)16-26)39(5,36)37/h6-16,18,22H,17,19H2,1-5H3,(H,33,35)
InChIKeyKRGJNFQISZYVFH-UHFFFAOYSA-N
MW548.68 g/mol
LogP6.35
Rot. Bonds9

About 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide

1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide (PubChem CID 76800127) has the molecular formula C31H33FN2O4S and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide
PubChem CID76800127
Molecular FormulaC31H33FN2O4S
Molecular Weight548.68 g/mol
Exact Mass548.21
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide
SMILESCc1cc(F)ccc1-n1c(CC(C)OCc2ccccc2)cc(C(=O)Nc2ccc(S(C)(=O)=O)c(C)c2)c1C
InChIInChI=1S/C31H33FN2O4S/c1-20-15-25(32)11-13-29(20)34-23(4)28(18-27(34)17-22(3)38-19-24-9-7-6-8-10-24)31(35)33-26-12-14-30(21(2)16-26)39(5,36)37/h6-16,18,22H,17,19H2,1-5H3,(H,33,35)
InChIKeyKRGJNFQISZYVFH-UHFFFAOYSA-N
XLogP6.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylsulfonylphenyl)-1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483026
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109698
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
2-chloro-N-phenyl-5-(2-phenylmethoxypropanoylamino)benzamide
CID 86954742
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807746
(2R)-1-(2,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 51063986
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406
2-bromo-N-(3-methyl-4-sulfamoylphenyl)benzamide
CID 43134004

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide (CID 76800127) is 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide is Cc1cc(F)ccc1-n1c(CC(C)OCc2ccccc2)cc(C(=O)Nc2ccc(S(C)(=O)=O)c(C)c2)c1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide?
The InChIKey is KRGJNFQISZYVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4S/c1-20-15-25(32)11-13-29(20)34-23(4)28(18-27(34)17-22(3)38-19-24-9-7-6-8-10-24)31(35)33-26-12-14-30(21(2)16-26)39(5,36)37/h6-16,18,22H,17,19H2,1-5H3,(H,33,35).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide?
1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)-5-(2-phenylmethoxypropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 76800127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).