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

C29H29F4NO2 — CID 10185326

IUPAC(5S)-4-(4-fluorophenyl)-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(-c3ccc(F)cc3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H29F4NO2/c1-16(2)26-25(27(36)18-4-8-19(9-5-18)29(31,32)33)23(17-6-10-20(30)11-7-17)24-21(34-26)14-28(12-3-13-28)15-22(24)35/h4-11,16,22,27,35-36H,3,12-15H2,1-2H3/t22-,27-/m0/s1
InChIKeyHZXRSHRDMDEBJU-CUNXSJBXSA-N
MW499.55 g/mol
LogP7.26
Rot. Bonds4

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

(5S)-4-(4-fluorophenyl)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 10185326) has the molecular formula C29H29F4NO2 and a molecular weight of 499.55 g/mol. Its IUPAC name is (5S)-4-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID10185326
Molecular FormulaC29H29F4NO2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(5S)-4-(4-fluorophenyl)-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(-c3ccc(F)cc3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C29H29F4NO2/c1-16(2)26-25(27(36)18-4-8-19(9-5-18)29(31,32)33)23(17-6-10-20(30)11-7-17)24-21(34-26)14-28(12-3-13-28)15-22(24)35/h4-11,16,22,27,35-36H,3,12-15H2,1-2H3/t22-,27-/m0/s1
InChIKeyHZXRSHRDMDEBJU-CUNXSJBXSA-N
XLogP7.26
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-4-(4-fluorophenyl)-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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Related Compounds

Bay-60-5521
CID 11691871
CID 46880878
CID 46880878
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
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
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
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880406
(S)-4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-(4-(trifluoromethyl)benzyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880460
[(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
CID 53467539
CID 53467539
CID 53467748
CID 53467748

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4-fluorophenyl)-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-(4-fluorophenyl)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 10185326) is (5S)-4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c3ccc(F)cc3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2.
What is the InChIKey of (5S)-4-(4-fluorophenyl)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is HZXRSHRDMDEBJU-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H29F4NO2/c1-16(2)26-25(27(36)18-4-8-19(9-5-18)29(31,32)33)23(17-6-10-20(30)11-7-17)24-21(34-26)14-28(12-3-13-28)15-22(24)35/h4-11,16,22,27,35-36H,3,12-15H2,1-2H3/t22-,27-/m0/s1.
What are the key properties of (5S)-4-(4-fluorophenyl)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
(5S)-4-(4-fluorophenyl)-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 499.55 g/mol, XLogP of 7.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4-fluorophenyl)-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 10185326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).