ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate

C25H28F3N3O5 — CID 68904903

About ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate

ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate (PubChem CID 68904903) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate
• PubChem CID: 68904903
• Molecular Formula: C25H28F3N3O5
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.20
• IUPAC Name: ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate
• SMILES: CCOC(=O)c1ccnc(OCCN2C(=O)CCCN2CCC(=O)Cc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H28F3N3O5/c1-2-35-24(34)19-8-10-29-22(17-19)36-14-13-31-23(33)7-4-11-30(31)12-9-21(32)16-18-5-3-6-20(15-18)25(26,27)28/h3,5-6,8,10,15,17H,2,4,7,9,11-14,16H2,1H3
• InChIKey: PWJDJXHROALPFX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate?

The IUPAC name of ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate (CID 68904903) is ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate is CCOC(=O)c1ccnc(OCCN2C(=O)CCCN2CCC(=O)Cc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate?

The InChIKey is PWJDJXHROALPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5/c1-2-35-24(34)19-8-10-29-22(17-19)36-14-13-31-23(33)7-4-11-30(31)12-9-21(32)16-18-5-3-6-20(15-18)25(26,27)28/h3,5-6,8,10,15,17H,2,4,7,9,11-14,16H2,1H3.

What are the key properties of ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate?

ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate has a molecular weight of 507.51 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[6-oxo-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-1-yl]ethoxy]pyridine-4-carboxylate is sourced from PubChem (CID 68904903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).