3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide

C29H28F3N7O2 — CID 25171631

About 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25171631) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 25171631
• Molecular Formula: C29H28F3N7O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
• InChI: InChI=1S/C29H28F3N7O2/c1-17-4-5-18(7-27(17)39-16-26(35-36-39)19-6-25(41-3)13-33-12-19)28(40)34-21-8-20(29(30,31)32)9-22(10-21)38-15-23-11-24(38)14-37(23)2/h4-10,12-13,16,23-24H,11,14-15H2,1-3H3,(H,34,40)
• InChIKey: FXJDJEZIJBHWNS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25171631) is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.

What is the InChIKey of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FXJDJEZIJBHWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-17-4-5-18(7-27(17)39-16-26(35-36-39)19-6-25(41-3)13-33-12-19)28(40)34-21-8-20(29(30,31)32)9-22(10-21)38-15-23-11-24(38)14-37(23)2/h4-10,12-13,16,23-24H,11,14-15H2,1-3H3,(H,34,40).

What are the key properties of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 563.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25171631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).