(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C24H16F4N2O — CID 153267386

IUPAC(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C24H16F4N2O/c25-18-9-7-15(8-10-18)19(23-20(24(26,27)28)4-2-12-30-23)14-22(31)17-6-5-16-3-1-11-29-21(16)13-17/h1-13,19H,14H2/t19-/m0/s1
InChIKeyWWKVVCCCIBYTOW-IBGZPJMESA-N
MW424.40 g/mol
LogP6.19
Rot. Bonds5

About (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 153267386) has the molecular formula C24H16F4N2O and a molecular weight of 424.40 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID153267386
Molecular FormulaC24H16F4N2O
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIInChI=1S/C24H16F4N2O/c25-18-9-7-15(8-10-18)19(23-20(24(26,27)28)4-2-12-30-23)14-22(31)17-6-5-16-3-1-11-29-21(16)13-17/h1-13,19H,14H2/t19-/m0/s1
InChIKeyWWKVVCCCIBYTOW-IBGZPJMESA-N
XLogP6.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
N-[(S)-(4-fluorophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
CID 71144663
(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
methyl 4-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoyl]benzoate
CID 162112611
7-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1H-quinolin-4-one
CID 157063350
N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 90124743
4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
CID 66666575
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
CID 162088166
N-[(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-7-carboxamide
CID 71144067
4-quinolin-7-ylbenzoic acid
CID 81224662

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 153267386) is (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1ccc(F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is WWKVVCCCIBYTOW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H16F4N2O/c25-18-9-7-15(8-10-18)19(23-20(24(26,27)28)4-2-12-30-23)14-22(31)17-6-5-16-3-1-11-29-21(16)13-17/h1-13,19H,14H2/t19-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 424.40 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 153267386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).