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

C30H38F3NO2 — CID 46880362

IUPAC(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIInChI=1S/C30H38F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,23,28,35-36H,3-11,16-17H2,1-2H3/t23-,28-/m0/s1
InChIKeySTYMPUZEPCZPEZ-FIPFOOKPSA-N
MW501.63 g/mol
LogP7.89
Rot. Bonds4

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

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 46880362) has the molecular formula C30H38F3NO2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID46880362
Molecular FormulaC30H38F3NO2
Molecular Weight501.63 g/mol
Exact Mass501.29
IUPAC Name(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIInChI=1S/C30H38F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,23,28,35-36H,3-11,16-17H2,1-2H3/t23-,28-/m0/s1
InChIKeySTYMPUZEPCZPEZ-FIPFOOKPSA-N
XLogP7.89
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 46880362) is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1.
What is the InChIKey of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is STYMPUZEPCZPEZ-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H38F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,23,28,35-36H,3-11,16-17H2,1-2H3/t23-,28-/m0/s1.
What are the key properties of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 501.63 g/mol, XLogP of 7.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 46880362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).