1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one

C29H26F4N2O — CID 22022091

IUPAC1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESCc1c(Cc2ccccc2C(F)(F)F)c(C)n(CC(N)c2ccccc2)c(=O)c1-c1ccccc1F
InChIInChI=1S/C29H26F4N2O/c1-18-23(16-21-12-6-8-14-24(21)29(31,32)33)19(2)35(17-26(34)20-10-4-3-5-11-20)28(36)27(18)22-13-7-9-15-25(22)30/h3-15,26H,16-17,34H2,1-2H3
InChIKeyJZIMPTNRBJVEBV-UHFFFAOYSA-N
MW494.53 g/mol
LogP6.58
Rot. Bonds6

About 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one

1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one (PubChem CID 22022091) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
PubChem CID22022091
Molecular FormulaC29H26F4N2O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESCc1c(Cc2ccccc2C(F)(F)F)c(C)n(CC(N)c2ccccc2)c(=O)c1-c1ccccc1F
InChIInChI=1S/C29H26F4N2O/c1-18-23(16-21-12-6-8-14-24(21)29(31,32)33)19(2)35(17-26(34)20-10-4-3-5-11-20)28(36)27(18)22-13-7-9-15-25(22)30/h3-15,26H,16-17,34H2,1-2H3
InChIKeyJZIMPTNRBJVEBV-UHFFFAOYSA-N
XLogP6.58
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 11444885
1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one
CID 22022088
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 11272935
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 22507040
3-[(2R)-2-amino-2-phenylethyl]-1-benzyl-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione
CID 11421385
3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 11478550
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-hydroxy-6-methylpyrimidin-1-ium-4-one
CID 162614703
CID 156717430
CID 156717430
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 22313038
6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 22716560
3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 87285513
3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 87285494

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one (CID 22022091) is 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one is Cc1c(Cc2ccccc2C(F)(F)F)c(C)n(CC(N)c2ccccc2)c(=O)c1-c1ccccc1F.
What is the InChIKey of 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is JZIMPTNRBJVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O/c1-18-23(16-21-12-6-8-14-24(21)29(31,32)33)19(2)35(17-26(34)20-10-4-3-5-11-20)28(36)27(18)22-13-7-9-15-25(22)30/h3-15,26H,16-17,34H2,1-2H3.
What are the key properties of 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 494.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 22022091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).