5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C28H27F4N3O3S — CID 91663325

IUPAC5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H27F4N3O3S/c1-33-39(37,38)20-10-7-18(8-11-20)16-34-26(36)35-17-27(13-2-3-14-27)22-15-19(9-12-24(22)35)25-21(28(30,31)32)5-4-6-23(25)29/h4-12,15,33H,2-3,13-14,16-17H2,1H3,(H,34,36)
InChIKeyZTDVPZOZIKEILV-UHFFFAOYSA-N
MW561.60 g/mol
LogP5.96
Rot. Bonds5

About 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 91663325) has the molecular formula C28H27F4N3O3S and a molecular weight of 561.60 g/mol. Its IUPAC name is 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID91663325
Molecular FormulaC28H27F4N3O3S
Molecular Weight561.60 g/mol
Exact Mass561.17
IUPAC Name5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H27F4N3O3S/c1-33-39(37,38)20-10-7-18(8-11-20)16-34-26(36)35-17-27(13-2-3-14-27)22-15-19(9-12-24(22)35)25-21(28(30,31)32)5-4-6-23(25)29/h4-12,15,33H,2-3,13-14,16-17H2,1H3,(H,34,36)
InChIKeyZTDVPZOZIKEILV-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-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 91663325) is 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[2-fluoro-6-(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(-c4c(F)cccc4C(F)(F)F)ccc32)cc1.
What is the InChIKey of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is ZTDVPZOZIKEILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3S/c1-33-39(37,38)20-10-7-18(8-11-20)16-34-26(36)35-17-27(13-2-3-14-27)22-15-19(9-12-24(22)35)25-21(28(30,31)32)5-4-6-23(25)29/h4-12,15,33H,2-3,13-14,16-17H2,1H3,(H,34,36).
What are the key properties of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-[2-fluoro-6-(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-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 91663325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).