methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate

C24H23ClF3N3O5 — CID 130278501

About methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate (PubChem CID 130278501) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate
• PubChem CID: 130278501
• Molecular Formula: C24H23ClF3N3O5
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.13
• IUPAC Name: methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C24H23ClF3N3O5/c1-23(2,19(32)36-3)14-31-21(34)29(12-15-4-8-17(9-5-15)24(26,27)28)20(33)30(22(31)35)13-16-6-10-18(25)11-7-16/h4-11H,12-14H2,1-3H3
• InChIKey: DPRVXLBZVSCYRD-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 92.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate (CID 130278501) is methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O.

What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate?

The InChIKey is DPRVXLBZVSCYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c1-23(2,19(32)36-3)14-31-21(34)29(12-15-4-8-17(9-5-15)24(26,27)28)20(33)30(22(31)35)13-16-6-10-18(25)11-7-16/h4-11H,12-14H2,1-3H3.

What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate?

methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate has a molecular weight of 525.91 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 130278501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).