(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

C29H36F3NO2 — CID 46880363

IUPAC(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H36F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,22,27,34-35H,3-8,13-16H2,1-2H3/t22-,27-/m0/s1
InChIKeyUPPJNDFCGIBSES-CUNXSJBXSA-N
MW487.61 g/mol
LogP7.50
Rot. Bonds4

About (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 46880363) has the molecular formula C29H36F3NO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Name(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID46880363
Molecular FormulaC29H36F3NO2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H36F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,22,27,34-35H,3-8,13-16H2,1-2H3/t22-,27-/m0/s1
InChIKeyUPPJNDFCGIBSES-CUNXSJBXSA-N
XLogP7.50
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The IUPAC name of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 46880363) is (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.
What is the SMILES notation for (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The canonical SMILES for (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2.
What is the InChIKey of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is UPPJNDFCGIBSES-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H36F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,22,27,34-35H,3-8,13-16H2,1-2H3/t22-,27-/m0/s1.
What are the key properties of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 487.61 g/mol, XLogP of 7.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 46880363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).