N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide

C17H12F7N3O3S — CID 162546522

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC#C[C@@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)n(C)c1)C(F)(F)F
InChIInChI=1S/C17H12F7N3O3S/c1-3-14(17(22,23)24)26-31(29,30)10-7-13(27(2)8-10)15(28)25-9-4-5-12(18)11(6-9)16(19,20)21/h1,4-8,14,26H,2H3,(H,25,28)/t14-/m1/s1
InChIKeyYSUAZTHWYJUQTD-CQSZACIVSA-N
MW471.35 g/mol
LogP3.28
Rot. Bonds5

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 162546522) has the molecular formula C17H12F7N3O3S and a molecular weight of 471.35 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID162546522
Molecular FormulaC17H12F7N3O3S
Molecular Weight471.35 g/mol
Exact Mass471.05
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC#C[C@@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)n(C)c1)C(F)(F)F
InChIInChI=1S/C17H12F7N3O3S/c1-3-14(17(22,23)24)26-31(29,30)10-7-13(27(2)8-10)15(28)25-9-4-5-12(18)11(6-9)16(19,20)21/h1,4-8,14,26H,2H3,(H,25,28)/t14-/m1/s1
InChIKeyYSUAZTHWYJUQTD-CQSZACIVSA-N
XLogP3.28
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294938
N-(3-cyano-2-fluorophenyl)-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 159446291
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 159175155
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
1-methyl-N-(2,3,4-trifluorophenyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294965
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294824
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
ethane;1-methyl-4-(propan-2-ylsulfamoyl)-N-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
CID 144745457
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
3-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 174832317
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[2-(trifluoromethyl)oxan-4-yl]sulfamoyl]pyrrole-2-carboxamide
CID 151709957

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide (CID 162546522) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide is C#C[C@@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)n(C)c1)C(F)(F)F.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is YSUAZTHWYJUQTD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12F7N3O3S/c1-3-14(17(22,23)24)26-31(29,30)10-7-13(27(2)8-10)15(28)25-9-4-5-12(18)11(6-9)16(19,20)21/h1,4-8,14,26H,2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 471.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162546522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).