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

C27H32F3NO2 — CID 46880927

IUPAC[(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C27H32F3NO2/c1-15(2)21-22-19(13-26(3,4)14-20(22)32)31-24(16-7-5-6-8-16)23(21)25(33)17-9-11-18(12-10-17)27(28,29)30/h9-12,15-16,20,32H,5-8,13-14H2,1-4H3/t20-/m0/s1
InChIKeyBQJMQLJEPFRFFT-FQEVSTJZSA-N
MW459.55 g/mol
LogP7.12
Rot. Bonds4

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

[(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880927) has the molecular formula C27H32F3NO2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880927
Molecular FormulaC27H32F3NO2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name[(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C27H32F3NO2/c1-15(2)21-22-19(13-26(3,4)14-20(22)32)31-24(16-7-5-6-8-16)23(21)25(33)17-9-11-18(12-10-17)27(28,29)30/h9-12,15-16,20,32H,5-8,13-14H2,1-4H3/t20-/m0/s1
InChIKeyBQJMQLJEPFRFFT-FQEVSTJZSA-N
XLogP7.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880927) is [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2.
What is the InChIKey of [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BQJMQLJEPFRFFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32F3NO2/c1-15(2)21-22-19(13-26(3,4)14-20(22)32)31-24(16-7-5-6-8-16)23(21)25(33)17-9-11-18(12-10-17)27(28,29)30/h9-12,15-16,20,32H,5-8,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 459.55 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-cyclopentyl-5-hydroxy-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).