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

C29H35F4NO — CID 46865658

IUPAC(5S)-4-cyclohexyl-3-[(S)-fluoro-[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](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H35F4NO/c1-17(2)27-25(26(30)19-9-11-20(12-10-19)29(31,32)33)23(18-7-4-3-5-8-18)24-21(34-27)15-28(13-6-14-28)16-22(24)35/h9-12,17-18,22,26,35H,3-8,13-16H2,1-2H3/t22-,26-/m0/s1
InChIKeyXGXMFUZTDKYBKZ-NVQXNPDNSA-N
MW489.60 g/mol
LogP8.48
Rot. Bonds4

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

(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 46865658) has the molecular formula C29H35F4NO and a molecular weight of 489.60 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-3-[(S)-fluoro-[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)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID46865658
Molecular FormulaC29H35F4NO
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name(5S)-4-cyclohexyl-3-[(S)-fluoro-[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](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H35F4NO/c1-17(2)27-25(26(30)19-9-11-20(12-10-19)29(31,32)33)23(18-7-4-3-5-8-18)24-21(34-27)15-28(13-6-14-28)16-22(24)35/h9-12,17-18,22,26,35H,3-8,13-16H2,1-2H3/t22-,26-/m0/s1
InChIKeyXGXMFUZTDKYBKZ-NVQXNPDNSA-N
XLogP8.48
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

Bay-60-5521
CID 11691871
CID 46880878
CID 46880878
CID 53468799
CID 53468799
(S)-2-cyclopentyl-3-((S)-fluoro(4-(trifluoromethyl)phenyl)methyl)-4-(4-fluorophenyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 9936334
(S)-4-cyclohexyl-3-((S)-fluoro(4-(trifluoromethyl)phenyl)methyl)-2-isopropyl-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 11554734
[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 12086859
1-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-5-pentyl-pyridin-3-yl]-ethanol
CID 22004872
1-[4-(4-Fluoro-phenyl)-5-hexyl-2,6-diisopropyl-pyridin-3-yl]-ethanol
CID 22004988
1-[5-Butyl-4-(4-fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-ethanol
CID 22005250
(S)-(4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-3-yl)(4-(trifluoromethyl)phenyl)methanone
CID 46880281
trans-4-Cyclohexyl-2-cyclopentyl-3-(hydroxy(4-(trifluoromethyl)phenyl)methyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880362
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-3-[(S)-fluoro-[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)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 46865658) is (5S)-4-cyclohexyl-3-[(S)-fluoro-[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)-fluoro-[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)-fluoro-[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](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2.
What is the InChIKey of (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is XGXMFUZTDKYBKZ-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H35F4NO/c1-17(2)27-25(26(30)19-9-11-20(12-10-19)29(31,32)33)23(18-7-4-3-5-8-18)24-21(34-27)15-28(13-6-14-28)16-22(24)35/h9-12,17-18,22,26,35H,3-8,13-16H2,1-2H3/t22-,26-/m0/s1.
What are the key properties of (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 489.60 g/mol, XLogP of 8.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 46865658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).