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

C30H26F7N3O4S — CID 118112909

IUPAC2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(Nc1cncc(C(F)(F)F)c1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H26F7N3O4S/c31-20-4-6-22(7-5-20)45(43,44)40-24-8-3-18(26(41)39-21-14-19(15-38-16-21)29(32,33)34)13-23(24)27(25(40)17-1-2-17)9-11-28(42,12-10-27)30(35,36)37/h3-8,13-17,25,42H,1-2,9-12H2,(H,39,41)
InChIKeyURGGAVQQYMOYMV-UHFFFAOYSA-N
MW657.61 g/mol
LogP6.58
Rot. Bonds5

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

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118112909) has the molecular formula C30H26F7N3O4S and a molecular weight of 657.61 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118112909
Molecular FormulaC30H26F7N3O4S
Molecular Weight657.61 g/mol
Exact Mass657.15
IUPAC Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(Nc1cncc(C(F)(F)F)c1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H26F7N3O4S/c31-20-4-6-22(7-5-20)45(43,44)40-24-8-3-18(26(41)39-21-14-19(15-38-16-21)29(32,33)34)13-23(24)27(25(40)17-1-2-17)9-11-28(42,12-10-27)30(35,36)37/h3-8,13-17,25,42H,1-2,9-12H2,(H,39,41)
InChIKeyURGGAVQQYMOYMV-UHFFFAOYSA-N
XLogP6.58
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 56.58
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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118112909) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is O=C(Nc1cncc(C(F)(F)F)c1)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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is URGGAVQQYMOYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F7N3O4S/c31-20-4-6-22(7-5-20)45(43,44)40-24-8-3-18(26(41)39-21-14-19(15-38-16-21)29(32,33)34)13-23(24)27(25(40)17-1-2-17)9-11-28(42,12-10-27)30(35,36)37/h3-8,13-17,25,42H,1-2,9-12H2,(H,39,41).
What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 657.61 g/mol, XLogP of 6.58, 5 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-[5-(trifluoromethyl)-3-pyridinyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118112909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).