[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C25H30F3NO3 — CID 58119764

IUPAC[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC(C)c1nc2c(c(C(C)C)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C25H30F3NO3/c1-13(2)19-20-17(11-24(4,5)12-18(20)30)29-22(14(3)32-6)21(19)23(31)15-7-9-16(10-8-15)25(26,27)28/h7-10,13-14,18,30H,11-12H2,1-6H3/t14?,18-/m0/s1
InChIKeyQOFOYKJBMYIEGI-IBYPIGCZSA-N
MW449.51 g/mol
LogP6.17
Rot. Bonds5

About [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58119764) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58119764
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC(C)c1nc2c(c(C(C)C)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C25H30F3NO3/c1-13(2)19-20-17(11-24(4,5)12-18(20)30)29-22(14(3)32-6)21(19)23(31)15-7-9-16(10-8-15)25(26,27)28/h7-10,13-14,18,30H,11-12H2,1-6H3/t14?,18-/m0/s1
InChIKeyQOFOYKJBMYIEGI-IBYPIGCZSA-N
XLogP6.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[(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
(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 70970192
(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
CID 66761894
[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46880281
(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
CID 163466825
4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
CID 72571160
[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59988670
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxane]-9-ol
CID 71513647
3-[(R)-hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-4,7,7-trimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
CID 162590706
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 72558979
[(5S)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-(4-fluorophenyl)-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 162557713
(5S)-3-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-hydroxymethyl]-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
CID 162589468

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58119764) is [(5S)-5-hydroxy-2-(1-methoxyethyl)-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)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is COC(C)c1nc2c(c(C(C)C)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is QOFOYKJBMYIEGI-IBYPIGCZSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-13(2)19-20-17(11-24(4,5)12-18(20)30)29-22(14(3)32-6)21(19)23(31)15-7-9-16(10-8-15)25(26,27)28/h7-10,13-14,18,30H,11-12H2,1-6H3/t14?,18-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 449.51 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58119764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).