(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one

C22H17BrF3NO — CID 147219151

IUPAC(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESO=C(Cc1cccnc1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccc1Br
InChIInChI=1S/C22H17BrF3NO/c23-21-6-2-1-5-19(21)20(13-18(28)12-15-4-3-11-27-14-15)16-7-9-17(10-8-16)22(24,25)26/h1-11,14,20H,12-13H2/t20-/m0/s1
InChIKeyCGSLIEGNSHPXDE-FQEVSTJZSA-N
MW448.28 g/mol
LogP6.20
Rot. Bonds6

About (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one

(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 147219151) has the molecular formula C22H17BrF3NO and a molecular weight of 448.28 g/mol. Its IUPAC name is (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID147219151
Molecular FormulaC22H17BrF3NO
Molecular Weight448.28 g/mol
Exact Mass447.04
IUPAC Name(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESO=C(Cc1cccnc1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccc1Br
InChIInChI=1S/C22H17BrF3NO/c23-21-6-2-1-5-19(21)20(13-18(28)12-15-4-3-11-27-14-15)16-7-9-17(10-8-16)22(24,25)26/h1-11,14,20H,12-13H2/t20-/m0/s1
InChIKeyCGSLIEGNSHPXDE-FQEVSTJZSA-N
XLogP6.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-phenyl-1-pyridin-3-ylbutan-2-one
CID 116553063
benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 161039992
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 148923666
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
CID 44818466
1-(2-fluorophenyl)sulfanyl-3-pyridin-3-ylpropan-2-one
CID 113446890
(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
CID 147330985
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-3-ylethanone
CID 102752411
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one (CID 147219151) is (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one is O=C(Cc1cccnc1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccc1Br.
What is the InChIKey of (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is CGSLIEGNSHPXDE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17BrF3NO/c23-21-6-2-1-5-19(21)20(13-18(28)12-15-4-3-11-27-14-15)16-7-9-17(10-8-16)22(24,25)26/h1-11,14,20H,12-13H2/t20-/m0/s1.
What are the key properties of (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 448.28 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 147219151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).