2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone

C29H22F3NO2 — CID 123556348

IUPAC2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)nc(-c2cc(CC(=O)c3cc(C)c(F)c(-c4ccccc4F)c3)ccc2F)c1
InChIInChI=1S/C29H22F3NO2/c1-16-10-21(14-23(29(16)32)22-6-4-5-7-25(22)30)28(35)13-19-8-9-26(31)24(12-19)27-15-20(18(3)34)11-17(2)33-27/h4-12,14-15H,13H2,1-3H3
InChIKeyGJDGAPYZAHFZCO-UHFFFAOYSA-N
MW473.49 g/mol
LogP7.08
Rot. Bonds6

About 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone

2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone (PubChem CID 123556348) has the molecular formula C29H22F3NO2 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone
PubChem CID123556348
Molecular FormulaC29H22F3NO2
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)nc(-c2cc(CC(=O)c3cc(C)c(F)c(-c4ccccc4F)c3)ccc2F)c1
InChIInChI=1S/C29H22F3NO2/c1-16-10-21(14-23(29(16)32)22-6-4-5-7-25(22)30)28(35)13-19-8-9-26(31)24(12-19)27-15-20(18(3)34)11-17(2)33-27/h4-12,14-15H,13H2,1-3H3
InChIKeyGJDGAPYZAHFZCO-UHFFFAOYSA-N
XLogP7.08
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone?
The IUPAC name of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone (CID 123556348) is 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone.
What is the SMILES notation for 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone?
The canonical SMILES for 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone is CC(=O)c1cc(C)nc(-c2cc(CC(=O)c3cc(C)c(F)c(-c4ccccc4F)c3)ccc2F)c1.
What is the InChIKey of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone?
The InChIKey is GJDGAPYZAHFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3NO2/c1-16-10-21(14-23(29(16)32)22-6-4-5-7-25(22)30)28(35)13-19-8-9-26(31)24(12-19)27-15-20(18(3)34)11-17(2)33-27/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone?
2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone has a molecular weight of 473.49 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-fluorophenyl]-1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone is sourced from PubChem (CID 123556348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).