(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol

C28H36F3NO2 — CID 46880361

IUPAC(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H36F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,26,33-34H,5-9,14-15H2,1-4H3/t21-,26-/m0/s1
InChIKeyIDGSHGWPUQMIEI-LVXARBLLSA-N
MW475.60 g/mol
LogP7.36
Rot. Bonds4

About (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 46880361) has the molecular formula C28H36F3NO2 and a molecular weight of 475.60 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID46880361
Molecular FormulaC28H36F3NO2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H36F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,26,33-34H,5-9,14-15H2,1-4H3/t21-,26-/m0/s1
InChIKeyIDGSHGWPUQMIEI-LVXARBLLSA-N
XLogP7.36
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol (CID 46880361) is (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is IDGSHGWPUQMIEI-LVXARBLLSA-N. The full InChI is InChI=1S/C28H36F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,26,33-34H,5-9,14-15H2,1-4H3/t21-,26-/m0/s1.
What are the key properties of (5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 475.60 g/mol, XLogP of 7.36, 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]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 46880361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).