[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H27F4NO2 — CID 54500715

IUPAC[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2C(O)C1
InChIInChI=1S/C29H27F4NO2/c1-16-14-22-25(23(35)15-16)24(17-8-12-21(30)13-9-17)26(27(34-22)18-4-2-3-5-18)28(36)19-6-10-20(11-7-19)29(31,32)33/h6-13,16,18,23,35H,2-5,14-15H2,1H3
InChIKeyYCFLDAJFMTZVSH-UHFFFAOYSA-N
MW497.53 g/mol
LogP7.41
Rot. Bonds4

About [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 54500715) has the molecular formula C29H27F4NO2 and a molecular weight of 497.53 g/mol. Its IUPAC name is [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID54500715
Molecular FormulaC29H27F4NO2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2C(O)C1
InChIInChI=1S/C29H27F4NO2/c1-16-14-22-25(23(35)15-16)24(17-8-12-21(30)13-9-17)26(27(34-22)18-4-2-3-5-18)28(36)19-6-10-20(11-7-19)29(31,32)33/h6-13,16,18,23,35H,2-5,14-15H2,1H3
InChIKeyYCFLDAJFMTZVSH-UHFFFAOYSA-N
XLogP7.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-4-(4-fluorophenyl)-7-methyl-3-[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 15391915
[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-(4-fluorophenyl)methanone
CID 54490878
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 15391917
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7-(methoxymethyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 59950692
[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46880281
2-cyclopentyl-4-(4-fluorophenyl)-3-[2-fluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-7-(hydroxymethyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 54363823
2-cyclopentyl-4-(4-fluorophenyl)-7-(phenylmethoxymethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 59950733
2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-quinolin-5-ol
CID 15391919
(5S)-2-cyclopentyl-4-(4-fluorophenyl)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 163490270
[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58119704
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54156301
2-cyclopentyl-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54323457

Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 54500715) is [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC1Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2C(O)C1.
What is the InChIKey of [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YCFLDAJFMTZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO2/c1-16-14-22-25(23(35)15-16)24(17-8-12-21(30)13-9-17)26(27(34-22)18-4-2-3-5-18)28(36)19-6-10-20(11-7-19)29(31,32)33/h6-13,16,18,23,35H,2-5,14-15H2,1H3.
What are the key properties of [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 497.53 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentyl-4-(4-fluorophenyl)-5-hydroxy-7-methyl-5,6,7,8-tetrahydroquinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54500715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).