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

C30H36F3NO2 — CID 46880281

IUPAC[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIInChI=1S/C30H36F3NO2/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/h12-15,18-19,23,35H,3-11,16-17H2,1-2H3/t23-/m0/s1
InChIKeyJAOQRBJXQQDLAM-QHCPKHFHSA-N
MW499.62 g/mol
LogP8.04
Rot. Bonds4

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

[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880281) has the molecular formula C30H36F3NO2 and a molecular weight of 499.62 g/mol. Its IUPAC name is [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880281
Molecular FormulaC30H36F3NO2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIInChI=1S/C30H36F3NO2/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/h12-15,18-19,23,35H,3-11,16-17H2,1-2H3/t23-/m0/s1
InChIKeyJAOQRBJXQQDLAM-QHCPKHFHSA-N
XLogP8.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880281) is [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1.
What is the InChIKey of [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JAOQRBJXQQDLAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36F3NO2/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/h12-15,18-19,23,35H,3-11,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 499.62 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).