1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one

C30H28F4N2O2 — CID 22022088

IUPAC1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3C(F)(F)F)c(C)n(CC(N)c3ccccc3)c2=O)c1
InChIInChI=1S/C30H28F4N2O2/c1-18-23(16-24-25(30(32,33)34)13-8-14-26(24)31)19(2)36(17-27(35)20-9-5-4-6-10-20)29(37)28(18)21-11-7-12-22(15-21)38-3/h4-15,27H,16-17,35H2,1-3H3
InChIKeyBTCJZZVXKHFAPR-UHFFFAOYSA-N
MW524.56 g/mol
LogP6.59
Rot. Bonds7

About 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one

1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one (PubChem CID 22022088) has the molecular formula C30H28F4N2O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one
PubChem CID22022088
Molecular FormulaC30H28F4N2O2
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Name1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3C(F)(F)F)c(C)n(CC(N)c3ccccc3)c2=O)c1
InChIInChI=1S/C30H28F4N2O2/c1-18-23(16-24-25(30(32,33)34)13-8-14-26(24)31)19(2)36(17-27(35)20-9-5-4-6-10-20)29(37)28(18)21-11-7-12-22(15-21)38-3/h4-15,27H,16-17,35H2,1-3H3
InChIKeyBTCJZZVXKHFAPR-UHFFFAOYSA-N
XLogP6.59
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 11282957
1-(2-amino-2-phenylethyl)-3-(3-methoxyphenyl)-4,6-dimethyl-5-[(2-methylsulfonylphenyl)methyl]pyridin-2-one
CID 22022082
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
CID 11489161
1-(2-amino-2-phenylethyl)-3-(2-fluorophenyl)-4,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 22022091
6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenoxy]hexanoic acid
CID 21036877
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-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
CID 67144160
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 22313038
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
(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 123755441
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one?
The IUPAC name of 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one (CID 22022088) is 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one.
What is the SMILES notation for 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one?
The canonical SMILES for 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one is COc1cccc(-c2c(C)c(Cc3c(F)cccc3C(F)(F)F)c(C)n(CC(N)c3ccccc3)c2=O)c1.
What is the InChIKey of 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one?
The InChIKey is BTCJZZVXKHFAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O2/c1-18-23(16-24-25(30(32,33)34)13-8-14-26(24)31)19(2)36(17-27(35)20-9-5-4-6-10-20)29(37)28(18)21-11-7-12-22(15-21)38-3/h4-15,27H,16-17,35H2,1-3H3.
What are the key properties of 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one?
1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one has a molecular weight of 524.56 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-phenylethyl)-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(3-methoxyphenyl)-4,6-dimethylpyridin-2-one is sourced from PubChem (CID 22022088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).