(3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C21H13BrF6N2O — CID 159051111

IUPAC(3S)-1-(5-bromo-2-pyridinyl)-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(Br)cn1
InChIInChI=1S/C21H13BrF6N2O/c22-14-7-8-17(30-11-14)18(31)10-15(12-3-5-13(6-4-12)20(23,24)25)19-16(21(26,27)28)2-1-9-29-19/h1-9,11,15H,10H2/t15-/m0/s1
InChIKeyJXGWNMCKGGAIST-HNNXBMFYSA-N
MW503.24 g/mol
LogP6.68
Rot. Bonds5

About (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 159051111) has the molecular formula C21H13BrF6N2O and a molecular weight of 503.24 g/mol. Its IUPAC name is (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID159051111
Molecular FormulaC21H13BrF6N2O
Molecular Weight503.24 g/mol
Exact Mass502.01
IUPAC Name(3S)-1-(5-bromo-2-pyridinyl)-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(Br)cn1
InChIInChI=1S/C21H13BrF6N2O/c22-14-7-8-17(30-11-14)18(31)10-15(12-3-5-13(6-4-12)20(23,24)25)19-16(21(26,27)28)2-1-9-29-19/h1-9,11,15H,10H2/t15-/m0/s1
InChIKeyJXGWNMCKGGAIST-HNNXBMFYSA-N
XLogP6.68
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.24
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-(3-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 13606099
2-Pyridinyl(4-pyridinyl)methanone
CID 849554
2-(3,5-Dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 2847026
1-(2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl)-3-bromopyridin-1-ium bromide
CID 24747599
Isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
CID 45271747
1-(4-Bromophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 22719885
1-Phenyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butan-1-one
CID 238483
1-[2-(1,1'-Biphenyl-4-yl)-1-methyl-2-oxoethyl]-3-bromopyridinium
CID 24747980
Isoquinolin-1-yl-[4-(trifluoromethyl)phenyl]methanone
CID 45272618
2-(3-Bromobenzoyl)pyridine
CID 12981436
2-(2-Bromobenzoyl)pyridine
CID 144752
2-(5-Bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone
CID 10545637

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 159051111) is (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-1-(5-bromo-2-pyridinyl)-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(Br)cn1.
What is the InChIKey of (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is JXGWNMCKGGAIST-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H13BrF6N2O/c22-14-7-8-17(30-11-14)18(31)10-15(12-3-5-13(6-4-12)20(23,24)25)19-16(21(26,27)28)2-1-9-29-19/h1-9,11,15H,10H2/t15-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 503.24 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159051111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).