1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide

C23H23F4N3O4S — CID 45278860

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C[C@H](C)O)n(-c3ccc(F)cc3C(F)(F)F)c2C)ccc1S(N)(=O)=O
InChIInChI=1S/C23H23F4N3O4S/c1-12-8-16(5-7-21(12)35(28,33)34)29-22(32)18-11-17(9-13(2)31)30(14(18)3)20-6-4-15(24)10-19(20)23(25,26)27/h4-8,10-11,13,31H,9H2,1-3H3,(H,29,32)(H2,28,33,34)/t13-/m0/s1
InChIKeyKIYWDCNTYBVXFR-ZDUSSCGKSA-N
MW513.51 g/mol
LogP4.08
Rot. Bonds6

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide

1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 45278860) has the molecular formula C23H23F4N3O4S and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID45278860
Molecular FormulaC23H23F4N3O4S
Molecular Weight513.51 g/mol
Exact Mass513.13
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C[C@H](C)O)n(-c3ccc(F)cc3C(F)(F)F)c2C)ccc1S(N)(=O)=O
InChIInChI=1S/C23H23F4N3O4S/c1-12-8-16(5-7-21(12)35(28,33)34)29-22(32)18-11-17(9-13(2)31)30(14(18)3)20-6-4-15(24)10-19(20)23(25,26)27/h4-8,10-11,13,31H,9H2,1-3H3,(H,29,32)(H2,28,33,34)/t13-/m0/s1
InChIKeyKIYWDCNTYBVXFR-ZDUSSCGKSA-N
XLogP4.08
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 45278860) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1cc(NC(=O)c2cc(C[C@H](C)O)n(-c3ccc(F)cc3C(F)(F)F)c2C)ccc1S(N)(=O)=O.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is KIYWDCNTYBVXFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F4N3O4S/c1-12-8-16(5-7-21(12)35(28,33)34)29-22(32)18-11-17(9-13(2)31)30(14(18)3)20-6-4-15(24)10-19(20)23(25,26)27/h4-8,10-11,13,31H,9H2,1-3H3,(H,29,32)(H2,28,33,34)/t13-/m0/s1.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45278860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).