1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide

C22H23FN2O3S — CID 55440522

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O3S/c1-14-13-21(16(3)25(14)19-9-7-18(23)8-10-19)22(26)24-15(2)17-5-11-20(12-6-17)29(4,27)28/h5-13,15H,1-4H3,(H,24,26)
InChIKeyMRZYXLRCZDBSBE-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.13
Rot. Bonds5

About 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide

1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide (PubChem CID 55440522) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide
PubChem CID55440522
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O3S/c1-14-13-21(16(3)25(14)19-9-7-18(23)8-10-19)22(26)24-15(2)17-5-11-20(12-6-17)29(4,27)28/h5-13,15H,1-4H3,(H,24,26)
InChIKeyMRZYXLRCZDBSBE-UHFFFAOYSA-N
XLogP4.13
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55433332
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide
CID 86949670
3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 67401938
N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003403
N-[(2S)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003402
2-chloro-5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 51247083
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(methylsulfamoyl)benzamide
CID 51537719
3-(4-fluorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 18096269
1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
CID 119502796

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide (CID 55440522) is 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide?
The InChIKey is MRZYXLRCZDBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-14-13-21(16(3)25(14)19-9-7-18(23)8-10-19)22(26)24-15(2)17-5-11-20(12-6-17)29(4,27)28/h5-13,15H,1-4H3,(H,24,26).
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide?
1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55440522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).