4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide

C23H16F4N4O4 — CID 46005390

About 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide

4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46005390) has the molecular formula C23H16F4N4O4 and a molecular weight of 488.40 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005390
• Molecular Formula: C23H16F4N4O4
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.11
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• SMILES: O=C(NCc1ccco1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
• InChI: InChI=1S/C23H16F4N4O4/c24-16-4-1-3-14(11-16)13-30-21(33)19(20(32)28-12-18-5-2-10-35-18)29-31(22(30)34)17-8-6-15(7-9-17)23(25,26)27/h1-11H,12-13H2,(H,28,32)
• InChIKey: AATQOWXFUIXNAI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 46005390) is 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is O=C(NCc1ccco1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O.

What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

The InChIKey is AATQOWXFUIXNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O4/c24-16-4-1-3-14(11-16)13-30-21(33)19(20(32)28-12-18-5-2-10-35-18)29-31(22(30)34)17-8-6-15(7-9-17)23(25,26)27/h1-11H,12-13H2,(H,28,32).

What are the key properties of 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?

4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 488.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).