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

C29H34F3NO2 — CID 46880965

IUPAC[(5S)-2,4-dicyclopentyl-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(C3CCCC3)c2[C@@H](O)C1
InChIInChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,22,34H,3-10,15-16H2,1-2H3/t22-/m0/s1
InChIKeyPEMPKZWUOZZQKC-QFIPXVFZSA-N
MW485.59 g/mol
LogP7.65
Rot. Bonds4

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

[(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880965) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880965
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name[(5S)-2,4-dicyclopentyl-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(C3CCCC3)c2[C@@H](O)C1
InChIInChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,22,34H,3-10,15-16H2,1-2H3/t22-/m0/s1
InChIKeyPEMPKZWUOZZQKC-QFIPXVFZSA-N
XLogP7.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880965) is [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-2,4-dicyclopentyl-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(C3CCCC3)c2[C@@H](O)C1.
What is the InChIKey of [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is PEMPKZWUOZZQKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,22,34H,3-10,15-16H2,1-2H3/t22-/m0/s1.
What are the key properties of [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 485.59 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2,4-dicyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).