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

C28H25Cl2FN2O — CID 22327242

IUPAC3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one
SMILESCc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2Cl)c(C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C28H25Cl2FN2O/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
InChIKeyHJDALNFVWXTJHG-UHFFFAOYSA-N
MW495.43 g/mol
LogP6.87
Rot. Bonds6

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

3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one (PubChem CID 22327242) has the molecular formula C28H25Cl2FN2O and a molecular weight of 495.43 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one
PubChem CID22327242
Molecular FormulaC28H25Cl2FN2O
Molecular Weight495.43 g/mol
Exact Mass494.13
IUPAC Name3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one
SMILESCc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2Cl)c(C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C28H25Cl2FN2O/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
InChIKeyHJDALNFVWXTJHG-UHFFFAOYSA-N
XLogP6.87
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 56.87
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-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one?
The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one (CID 22327242) is 3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one is Cc1c(CC(N)c2ccccc2)c(=O)c(-c2ccccc2Cl)c(C)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one?
The InChIKey is HJDALNFVWXTJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O/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-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one?
3-(2-amino-2-phenylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one has a molecular weight of 495.43 g/mol, XLogP of 6.87, 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-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 22327242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).