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

C31H28F7N3O4S — CID 118113057

IUPAC2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H28F7N3O4S/c32-20-6-8-21(9-7-20)46(44,45)41-25-10-5-19(27(42)40-17-24-22(30(33,34)35)2-1-15-39-24)16-23(25)28(26(41)18-3-4-18)11-13-29(43,14-12-28)31(36,37)38/h1-2,5-10,15-16,18,26,43H,3-4,11-14,17H2,(H,40,42)
InChIKeyOKCZXMRTDORZHO-UHFFFAOYSA-N
MW671.64 g/mol
LogP6.26
Rot. Bonds6

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

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118113057) has the molecular formula C31H28F7N3O4S and a molecular weight of 671.64 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118113057
Molecular FormulaC31H28F7N3O4S
Molecular Weight671.64 g/mol
Exact Mass671.17
IUPAC Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(NCc1ncccc1C(F)(F)F)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H28F7N3O4S/c32-20-6-8-21(9-7-20)46(44,45)41-25-10-5-19(27(42)40-17-24-22(30(33,34)35)2-1-15-39-24)16-23(25)28(26(41)18-3-4-18)11-13-29(43,14-12-28)31(36,37)38/h1-2,5-10,15-16,18,26,43H,3-4,11-14,17H2,(H,40,42)
InChIKeyOKCZXMRTDORZHO-UHFFFAOYSA-N
XLogP6.26
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118113057) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is O=C(NCc1ncccc1C(F)(F)F)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-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is OKCZXMRTDORZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F7N3O4S/c32-20-6-8-21(9-7-20)46(44,45)41-25-10-5-19(27(42)40-17-24-22(30(33,34)35)2-1-15-39-24)16-23(25)28(26(41)18-3-4-18)11-13-29(43,14-12-28)31(36,37)38/h1-2,5-10,15-16,18,26,43H,3-4,11-14,17H2,(H,40,42).
What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 671.64 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118113057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).