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

C28H25F3N2O — CID 22327270

IUPAC3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one
SMILESCc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2F)c(C)n1Cc1c(F)cccc1F
InChIInChI=1S/C28H25F3N2O/c1-17-21(15-26(32)19-9-4-3-5-10-19)28(34)27(20-11-6-7-12-23(20)29)18(2)33(17)16-22-24(30)13-8-14-25(22)31/h3-14,26H,15-16,32H2,1-2H3
InChIKeyGSQMEVBIRGSLIJ-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.84
Rot. Bonds6

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one (PubChem CID 22327270) has the molecular formula C28H25F3N2O and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one
PubChem CID22327270
Molecular FormulaC28H25F3N2O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one
SMILESCc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2F)c(C)n1Cc1c(F)cccc1F
InChIInChI=1S/C28H25F3N2O/c1-17-21(15-26(32)19-9-4-3-5-10-19)28(34)27(20-11-6-7-12-23(20)29)18(2)33(17)16-22-24(30)13-8-14-25(22)31/h3-14,26H,15-16,32H2,1-2H3
InChIKeyGSQMEVBIRGSLIJ-UHFFFAOYSA-N
XLogP5.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.84
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)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one?
The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one (CID 22327270) is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one is Cc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2F)c(C)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one?
The InChIKey is GSQMEVBIRGSLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O/c1-17-21(15-26(32)19-9-4-3-5-10-19)28(34)27(20-11-6-7-12-23(20)29)18(2)33(17)16-22-24(30)13-8-14-25(22)31/h3-14,26H,15-16,32H2,1-2H3.
What are the key properties of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one?
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one has a molecular weight of 462.52 g/mol, XLogP of 5.84, 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)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 22327270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).