N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

C24H23F3N4O5 — CID 46005729

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

N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46005729) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005729
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
• SMILES: COc1ccc(-n2nc(C(=O)NCC3CC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC
• InChI: InChI=1S/C24H23F3N4O5/c1-35-18-9-8-17(11-19(18)36-2)31-23(34)30(13-15-4-3-5-16(10-15)24(25,26)27)22(33)20(29-31)21(32)28-12-14-6-7-14/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,28,32)
• InChIKey: DGGLDPJPKRGUID-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 46005729) is N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)NCC3CC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC.

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

The InChIKey is DGGLDPJPKRGUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-35-18-9-8-17(11-19(18)36-2)31-23(34)30(13-15-4-3-5-16(10-15)24(25,26)27)22(33)20(29-31)21(32)28-12-14-6-7-14/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,28,32).

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

N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).