2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

C28H30F4N2O4S — CID 118112879

About 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118112879) has the molecular formula C28H30F4N2O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
• PubChem CID: 118112879
• Molecular Formula: C28H30F4N2O4S
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
• SMILES: O=C(NCC1CC1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H30F4N2O4S/c29-20-6-8-21(9-7-20)39(37,38)34-23-10-5-19(25(35)33-16-17-1-2-17)15-22(23)26(24(34)18-3-4-18)11-13-27(36,14-12-26)28(30,31)32/h5-10,15,17-18,24,36H,1-4,11-14,16H2,(H,33,35)
• InChIKey: VMONJHNJOOWNGQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

The IUPAC name of 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118112879) is 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is O=C(NCC1CC1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

The InChIKey is VMONJHNJOOWNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O4S/c29-20-6-8-21(9-7-20)39(37,38)34-23-10-5-19(25(35)33-16-17-1-2-17)15-22(23)26(24(34)18-3-4-18)11-13-27(36,14-12-26)28(30,31)32/h5-10,15,17-18,24,36H,1-4,11-14,16H2,(H,33,35).

What are the key properties of 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?

2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118112879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).