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

C32H30F7N3O4S — CID 118112844

IUPAC1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESCC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cncc(C(F)(F)F)c3)cc2C12CCC(O)(C(F)(F)F)CC2
InChIInChI=1S/C32H30F7N3O4S/c1-19(2)3-10-27-29(11-13-30(44,14-12-29)32(37,38)39)25-15-20(28(43)41-23-16-21(17-40-18-23)31(34,35)36)4-9-26(25)42(27)47(45,46)24-7-5-22(33)6-8-24/h3-9,15-18,27,44H,10-14H2,1-2H3,(H,41,43)
InChIKeyPQYOJONFNHRJLQ-UHFFFAOYSA-N
MW685.66 g/mol
LogP7.53
Rot. Bonds6

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

1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118112844) has the molecular formula C32H30F7N3O4S and a molecular weight of 685.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118112844
Molecular FormulaC32H30F7N3O4S
Molecular Weight685.66 g/mol
Exact Mass685.18
IUPAC Name1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESCC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cncc(C(F)(F)F)c3)cc2C12CCC(O)(C(F)(F)F)CC2
InChIInChI=1S/C32H30F7N3O4S/c1-19(2)3-10-27-29(11-13-30(44,14-12-29)32(37,38)39)25-15-20(28(43)41-23-16-21(17-40-18-23)31(34,35)36)4-9-26(25)42(27)47(45,46)24-7-5-22(33)6-8-24/h3-9,15-18,27,44H,10-14H2,1-2H3,(H,41,43)
InChIKeyPQYOJONFNHRJLQ-UHFFFAOYSA-N
XLogP7.53
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118112844) is 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is CC(C)=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cncc(C(F)(F)F)c3)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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is PQYOJONFNHRJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F7N3O4S/c1-19(2)3-10-27-29(11-13-30(44,14-12-29)32(37,38)39)25-15-20(28(43)41-23-16-21(17-40-18-23)31(34,35)36)4-9-26(25)42(27)47(45,46)24-7-5-22(33)6-8-24/h3-9,15-18,27,44H,10-14H2,1-2H3,(H,41,43).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 685.66 g/mol, XLogP of 7.53, 6 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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118112844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).