(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one

C26H18F6N2O — CID 159044267

IUPAC(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESO=C(Cc1ccc2ncccc2c1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C26H18F6N2O/c27-25(28,29)19-8-6-17(7-9-19)21(24-22(26(30,31)32)4-2-12-34-24)15-20(35)14-16-5-10-23-18(13-16)3-1-11-33-23/h1-13,21H,14-15H2/t21-/m0/s1
InChIKeyJWLMBDLXMZXWDZ-NRFANRHFSA-N
MW488.43 g/mol
LogP7.00
Rot. Bonds6

About (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one

(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 159044267) has the molecular formula C26H18F6N2O and a molecular weight of 488.43 g/mol. Its IUPAC name is (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID159044267
Molecular FormulaC26H18F6N2O
Molecular Weight488.43 g/mol
Exact Mass488.13
IUPAC Name(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESO=C(Cc1ccc2ncccc2c1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C26H18F6N2O/c27-25(28,29)19-8-6-17(7-9-19)21(24-22(26(30,31)32)4-2-12-34-24)15-20(35)14-16-5-10-23-18(13-16)3-1-11-33-23/h1-13,21H,14-15H2/t21-/m0/s1
InChIKeyJWLMBDLXMZXWDZ-NRFANRHFSA-N
XLogP7.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 148923666
(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
CID 147330985
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149203679
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
5-[(4S)-4-(3-fluoro-2-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1,3-dihydroindol-2-one
CID 146689953
(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 153267386
(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
(3S)-2-methyl-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanamide
CID 140609961
N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 90124743

Frequently Asked Questions

What is the IUPAC name of (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 159044267) is (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one is O=C(Cc1ccc2ncccc2c1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is JWLMBDLXMZXWDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H18F6N2O/c27-25(28,29)19-8-6-17(7-9-19)21(24-22(26(30,31)32)4-2-12-34-24)15-20(35)14-16-5-10-23-18(13-16)3-1-11-33-23/h1-13,21H,14-15H2/t21-/m0/s1.
What are the key properties of (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 488.43 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 159044267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).