1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide

C22H22F3N3O4S — CID 24560064

IUPAC1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)Nc3ccc(S(=O)(=O)NCC(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C22H22F3N3O4S/c1-14-12-20(15(2)28(14)17-6-8-18(32-3)9-7-17)21(29)27-16-4-10-19(11-5-16)33(30,31)26-13-22(23,24)25/h4-12,26H,13H2,1-3H3,(H,27,29)
InChIKeyQVXRIDSJLZFQCS-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.20
Rot. Bonds7

About 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide

1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide (PubChem CID 24560064) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide
PubChem CID24560064
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)Nc3ccc(S(=O)(=O)NCC(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C22H22F3N3O4S/c1-14-12-20(15(2)28(14)17-6-8-18(32-3)9-7-17)21(29)27-16-4-10-19(11-5-16)33(30,31)26-13-22(23,24)25/h4-12,26H,13H2,1-3H3,(H,27,29)
InChIKeyQVXRIDSJLZFQCS-UHFFFAOYSA-N
XLogP4.20
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrole-3-carboxamide
CID 35353199
3-methoxy-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]benzamide
CID 9474698
N-[4-(diethylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 24560612
N-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 34319459
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 60599272
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465
N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]naphthalene-2-carboxamide
CID 9474695
5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 24674521
5-tert-butyl-N-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide
CID 2742300
methyl 2-[[2-[4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 60555908
1-methyl-2-oxo-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 55791000

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide (CID 24560064) is 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide is COc1ccc(-n2c(C)cc(C(=O)Nc3ccc(S(=O)(=O)NCC(F)(F)F)cc3)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is QVXRIDSJLZFQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-14-12-20(15(2)28(14)17-6-8-18(32-3)9-7-17)21(29)27-16-4-10-19(11-5-16)33(30,31)26-13-22(23,24)25/h4-12,26H,13H2,1-3H3,(H,27,29).
What are the key properties of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide?
1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 24560064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).