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

C33H32F7N3O4S — CID 118112842

IUPAC1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESCC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C(F)(F)F)cc2C12CCC(O)(C(F)(F)F)CC2
InChIInChI=1S/C33H32F7N3O4S/c1-20(2)5-12-28-30(13-15-31(45,16-14-30)33(38,39)40)25-18-21(29(44)42-19-26-24(32(35,36)37)4-3-17-41-26)6-11-27(25)43(28)48(46,47)23-9-7-22(34)8-10-23/h3-11,17-18,28,45H,12-16,19H2,1-2H3,(H,42,44)
InChIKeyFUQDCPSDVXXWKL-UHFFFAOYSA-N
MW699.69 g/mol
LogP7.21
Rot. Bonds7

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

1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118112842) has the molecular formula C33H32F7N3O4S and a molecular weight of 699.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118112842
Molecular FormulaC33H32F7N3O4S
Molecular Weight699.69 g/mol
Exact Mass699.20
IUPAC Name1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESCC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C(F)(F)F)cc2C12CCC(O)(C(F)(F)F)CC2
InChIInChI=1S/C33H32F7N3O4S/c1-20(2)5-12-28-30(13-15-31(45,16-14-30)33(38,39)40)25-18-21(29(44)42-19-26-24(32(35,36)37)4-3-17-41-26)6-11-27(25)43(28)48(46,47)23-9-7-22(34)8-10-23/h3-11,17-18,28,45H,12-16,19H2,1-2H3,(H,42,44)
InChIKeyFUQDCPSDVXXWKL-UHFFFAOYSA-N
XLogP7.21
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118112842) is 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is CC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C(F)(F)F)cc2C12CCC(O)(C(F)(F)F)CC2.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is FUQDCPSDVXXWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F7N3O4S/c1-20(2)5-12-28-30(13-15-31(45,16-14-30)33(38,39)40)25-18-21(29(44)42-19-26-24(32(35,36)37)4-3-17-41-26)6-11-27(25)43(28)48(46,47)23-9-7-22(34)8-10-23/h3-11,17-18,28,45H,12-16,19H2,1-2H3,(H,42,44).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 699.69 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118112842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).