(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C22H14F7NO — CID 157277176

IUPAC(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C22H14F7NO/c23-16-9-5-14(6-10-16)19(31)12-17(13-3-7-15(8-4-13)21(24,25)26)20-18(22(27,28)29)2-1-11-30-20/h1-11,17H,12H2/t17-/m0/s1
InChIKeyAZFXNAFBQQLIBS-KRWDZBQOSA-N
MW441.35 g/mol
LogP6.66
Rot. Bonds5

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

(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 157277176) has the molecular formula C22H14F7NO and a molecular weight of 441.35 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID157277176
Molecular FormulaC22H14F7NO
Molecular Weight441.35 g/mol
Exact Mass441.10
IUPAC Name(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C22H14F7NO/c23-16-9-5-14(6-10-16)19(31)12-17(13-3-7-15(8-4-13)21(24,25)26)20-18(22(27,28)29)2-1-11-30-20/h1-11,17H,12H2/t17-/m0/s1
InChIKeyAZFXNAFBQQLIBS-KRWDZBQOSA-N
XLogP6.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544
(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 153267386
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
CID 147330985
1-ethyl-5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]pyridin-2-one
CID 158634639
7-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1H-quinolin-4-one
CID 157063350
(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 148923666
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242
(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149203679
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267
5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-1-(2-hydroxy-2-methylpropyl)pyridin-2-one
CID 152812232
6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
CID 162088166

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 157277176) is (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is AZFXNAFBQQLIBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H14F7NO/c23-16-9-5-14(6-10-16)19(31)12-17(13-3-7-15(8-4-13)21(24,25)26)20-18(22(27,28)29)2-1-11-30-20/h1-11,17H,12H2/t17-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 441.35 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 157277176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).