3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide

C26H27F3N6O2 — CID 123251724

About 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide

3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide (PubChem CID 123251724) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide
• PubChem CID: 123251724
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide
• SMILES: COc1cc(C(=O)N/C2=N/N=N\C(c3cccc(C(F)(F)F)c3)CCCC2C)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27F3N6O2/c1-16-6-4-9-21(18-7-5-8-20(12-18)26(27,28)29)32-34-33-24(16)31-25(36)19-10-11-22(23(13-19)37-3)35-14-17(2)30-15-35/h5,7-8,10-16,21H,4,6,9H2,1-3H3,(H,31,32,33,36)
• InChIKey: NIWXJIFYZBTGCI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide?

The IUPAC name of 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide (CID 123251724) is 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide.

What is the SMILES notation for 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide?

The canonical SMILES for 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide is COc1cc(C(=O)N/C2=N/N=N\C(c3cccc(C(F)(F)F)c3)CCCC2C)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide?

The InChIKey is NIWXJIFYZBTGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-16-6-4-9-21(18-7-5-8-20(12-18)26(27,28)29)32-34-33-24(16)31-25(36)19-10-11-22(23(13-19)37-3)35-14-17(2)30-15-35/h5,7-8,10-16,21H,4,6,9H2,1-3H3,(H,31,32,33,36).

What are the key properties of 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide?

3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide has a molecular weight of 512.54 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-(4-methylimidazol-1-yl)-N-[(1Z)-8-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazonin-9-yl]benzamide is sourced from PubChem (CID 123251724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).