[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone

C28H22F3NO3 — CID 16739113

IUPAC[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone
SMILESO=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)24-14-8-7-13-21(24)25-22(26(34)19-9-3-1-4-10-19)17-32(15-16-33)18-23(25)27(35)20-11-5-2-6-12-20/h1-14,17-18,25,33H,15-16H2
InChIKeySVYPSDJDTDKRDD-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.63
Rot. Bonds7

About [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone

[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone (PubChem CID 16739113) has the molecular formula C28H22F3NO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone
PubChem CID16739113
Molecular FormulaC28H22F3NO3
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone
SMILESO=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)24-14-8-7-13-21(24)25-22(26(34)19-9-3-1-4-10-19)17-32(15-16-33)18-23(25)27(35)20-11-5-2-6-12-20/h1-14,17-18,25,33H,15-16H2
InChIKeySVYPSDJDTDKRDD-UHFFFAOYSA-N
XLogP5.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone (CID 16739113) is [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone is O=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1ccccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone?
The InChIKey is SVYPSDJDTDKRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3/c29-28(30,31)24-14-8-7-13-21(24)25-22(26(34)19-9-3-1-4-10-19)17-32(15-16-33)18-23(25)27(35)20-11-5-2-6-12-20/h1-14,17-18,25,33H,15-16H2.
What are the key properties of [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone?
[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone has a molecular weight of 477.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 16739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).