N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid

C37H42F3N5O4 — CID 11650488

About N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid

N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid (PubChem CID 11650488) has the molecular formula C37H42F3N5O4 and a molecular weight of 677.77 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid
• PubChem CID: 11650488
• Molecular Formula: C37H42F3N5O4
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.32
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid
• SMILES: CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(C2CC2c2ccccc2)nc1=O.O=CO
• InChI: InChI=1S/C36H40F3N5O2.CH2O2/c1-4-32-35(46)40-34(31-22-30(31)28-10-8-7-9-11-28)44(41-32)24-33(45)43(21-20-42(5-2)6-3)23-25-12-14-26(15-13-25)27-16-18-29(19-17-27)36(37,38)39;2-1-3/h7-19,30-31H,4-6,20-24H2,1-3H3;1H,(H,2,3)
• InChIKey: NIEBYSRXGLNQTF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid (CID 11650488) is N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid is CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(C2CC2c2ccccc2)nc1=O.O=CO.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid?

The InChIKey is NIEBYSRXGLNQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5O2.CH2O2/c1-4-32-35(46)40-34(31-22-30(31)28-10-8-7-9-11-28)44(41-32)24-33(45)43(21-20-42(5-2)6-3)23-25-12-14-26(15-13-25)27-16-18-29(19-17-27)36(37,38)39;2-1-3/h7-19,30-31H,4-6,20-24H2,1-3H3;1H,(H,2,3).

What are the key properties of N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid?

N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid has a molecular weight of 677.77 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-[6-ethyl-5-oxo-3-(2-phenylcyclopropyl)-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;formic acid is sourced from PubChem (CID 11650488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).