methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate

C23H24ClF3N4O4 — CID 122197893

About methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate (PubChem CID 122197893) has the molecular formula C23H24ClF3N4O4 and a molecular weight of 512.92 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
• PubChem CID: 122197893
• Molecular Formula: C23H24ClF3N4O4
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)CN1C(=O)CC(Nc2cccc(C(F)(F)F)n2)N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C23H24ClF3N4O4/c1-22(2,20(33)35-3)13-31-19(32)11-18(29-17-6-4-5-16(28-17)23(25,26)27)30(21(31)34)12-14-7-9-15(24)10-8-14/h4-10,18H,11-13H2,1-3H3,(H,28,29)
• InChIKey: VWWSJRJICBNZJN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate (CID 122197893) is methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1C(=O)CC(Nc2cccc(C(F)(F)F)n2)N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?

The InChIKey is VWWSJRJICBNZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O4/c1-22(2,20(33)35-3)13-31-19(32)11-18(29-17-6-4-5-16(28-17)23(25,26)27)30(21(31)34)12-14-7-9-15(24)10-8-14/h4-10,18H,11-13H2,1-3H3,(H,28,29).

What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?

methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate has a molecular weight of 512.92 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3-diazinan-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 122197893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).