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

C29H34F3NO2 — CID 46880967

IUPAC[(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H34F3NO2/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/h9-12,17-18,22,34H,3-8,13-16H2,1-2H3/t22-/m0/s1
InChIKeyQJKLVVVZLDQNKF-QFIPXVFZSA-N
MW485.59 g/mol
LogP7.65
Rot. Bonds4

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

[(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880967) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880967
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name[(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H34F3NO2/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/h9-12,17-18,22,34H,3-8,13-16H2,1-2H3/t22-/m0/s1
InChIKeyQJKLVVVZLDQNKF-QFIPXVFZSA-N
XLogP7.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone 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 [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880967) is [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2.
What is the InChIKey of [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is QJKLVVVZLDQNKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34F3NO2/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/h9-12,17-18,22,34H,3-8,13-16H2,1-2H3/t22-/m0/s1.
What are the key properties of [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 485.59 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-cyclohexyl-5-hydroxy-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).