ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate

C26H23F4N3O5 — CID 157053537

IUPACethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCCCC3=O)cc2)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C26H23F4N3O5/c1-2-38-24(36)19-15-32(18-11-9-17(10-12-18)31-13-4-3-8-21(31)34)25(37)33(23(19)35)14-16-6-5-7-20(27)22(16)26(28,29)30/h5-7,9-12,15H,2-4,8,13-14H2,1H3
InChIKeyAAMGJRORVWTXFA-UHFFFAOYSA-N
MW533.48 g/mol
LogP3.90
Rot. Bonds6

About ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate

ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 157053537) has the molecular formula C26H23F4N3O5 and a molecular weight of 533.48 g/mol. Its IUPAC name is ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
PubChem CID157053537
Molecular FormulaC26H23F4N3O5
Molecular Weight533.48 g/mol
Exact Mass533.16
IUPAC Nameethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCCCC3=O)cc2)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C26H23F4N3O5/c1-2-38-24(36)19-15-32(18-11-9-17(10-12-18)31-13-4-3-8-21(31)34)25(37)33(23(19)35)14-16-6-5-7-20(27)22(16)26(28,29)30/h5-7,9-12,15H,2-4,8,13-14H2,1H3
InChIKeyAAMGJRORVWTXFA-UHFFFAOYSA-N
XLogP3.90
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 90022416
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848
ethyl 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064736
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 3-[(3-chloro-2-methylphenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118091989
ethyl 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 90022602
ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064884
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90013668
ethyl 1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 123872939
ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118069881
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90023237
ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118092015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate (CID 157053537) is ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(N3CCCCC3=O)cc2)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O.
What is the InChIKey of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is AAMGJRORVWTXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O5/c1-2-38-24(36)19-15-32(18-11-9-17(10-12-18)31-13-4-3-8-21(31)34)25(37)33(23(19)35)14-16-6-5-7-20(27)22(16)26(28,29)30/h5-7,9-12,15H,2-4,8,13-14H2,1H3.
What are the key properties of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate?
ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 533.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 157053537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).