3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one

C28H26F2N2O — CID 22327274

IUPAC3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one
SMILESCc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2F)c(C)n1Cc1ccccc1F
InChIInChI=1S/C28H26F2N2O/c1-18-23(16-26(31)20-10-4-3-5-11-20)28(33)27(22-13-7-9-15-25(22)30)19(2)32(18)17-21-12-6-8-14-24(21)29/h3-15,26H,16-17,31H2,1-2H3
InChIKeyNVOGVALNHMAIFQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.70
Rot. Bonds6

About 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one

3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one (PubChem CID 22327274) has the molecular formula C28H26F2N2O and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one
PubChem CID22327274
Molecular FormulaC28H26F2N2O
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one
SMILESCc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2F)c(C)n1Cc1ccccc1F
InChIInChI=1S/C28H26F2N2O/c1-18-23(16-26(31)20-10-4-3-5-11-20)28(33)27(22-13-7-9-15-25(22)30)19(2)32(18)17-21-12-6-8-14-24(21)29/h3-15,26H,16-17,31H2,1-2H3
InChIKeyNVOGVALNHMAIFQ-UHFFFAOYSA-N
XLogP5.70
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one (CID 22327274) is 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one is Cc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2F)c(C)n1Cc1ccccc1F.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
The InChIKey is NVOGVALNHMAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O/c1-18-23(16-26(31)20-10-4-3-5-11-20)28(33)27(22-13-7-9-15-25(22)30)19(2)32(18)17-21-12-6-8-14-24(21)29/h3-15,26H,16-17,31H2,1-2H3.
What are the key properties of 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one?
3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one has a molecular weight of 444.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 22327274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).