5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C28H27F4N3O3S — CID 122545347

IUPAC5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H27F4N3O3S/c1-33-39(37,38)21-8-4-18(5-9-21)16-34-26(36)35-17-27(12-2-3-13-27)24-14-19(6-11-25(24)35)22-15-20(29)7-10-23(22)28(30,31)32/h4-11,14-15,33H,2-3,12-13,16-17H2,1H3,(H,34,36)
InChIKeyDFXUCACWVYSZMI-UHFFFAOYSA-N
MW561.60 g/mol
LogP5.96
Rot. Bonds5

About 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545347) has the molecular formula C28H27F4N3O3S and a molecular weight of 561.60 g/mol. Its IUPAC name is 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545347
Molecular FormulaC28H27F4N3O3S
Molecular Weight561.60 g/mol
Exact Mass561.17
IUPAC Name5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H27F4N3O3S/c1-33-39(37,38)21-8-4-18(5-9-21)16-34-26(36)35-17-27(12-2-3-13-27)24-14-19(6-11-25(24)35)22-15-20(29)7-10-23(22)28(30,31)32/h4-11,14-15,33H,2-3,12-13,16-17H2,1H3,(H,34,36)
InChIKeyDFXUCACWVYSZMI-UHFFFAOYSA-N
XLogP5.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545347) is 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4C(F)(F)F)ccc32)cc1.
What is the InChIKey of 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is DFXUCACWVYSZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3S/c1-33-39(37,38)21-8-4-18(5-9-21)16-34-26(36)35-17-27(12-2-3-13-27)24-14-19(6-11-25(24)35)22-15-20(29)7-10-23(22)28(30,31)32/h4-11,14-15,33H,2-3,12-13,16-17H2,1H3,(H,34,36).
What are the key properties of 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).