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

C28H26F3N7O2 — CID 58366354

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

N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366354) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366354
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
• SMILES: COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6)cc(C(F)(F)F)c4)ccc3C)nn2)c1
• InChI: InChI=1S/C28H26F3N7O2/c1-16-3-4-17(6-26(16)38-15-25(35-36-38)18-5-24(40-2)13-32-11-18)27(39)34-20-7-19(28(29,30)31)8-22(9-20)37-14-21-10-23(37)12-33-21/h3-9,11,13,15,21,23,33H,10,12,14H2,1-2H3,(H,34,39)
• InChIKey: DFYLWIYGTPGFIN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366354) is N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6)cc(C(F)(F)F)c4)ccc3C)nn2)c1.

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

The InChIKey is DFYLWIYGTPGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-16-3-4-17(6-26(16)38-15-25(35-36-38)18-5-24(40-2)13-32-11-18)27(39)34-20-7-19(28(29,30)31)8-22(9-20)37-14-21-10-23(37)12-33-21/h3-9,11,13,15,21,23,33H,10,12,14H2,1-2H3,(H,34,39).

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

N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 549.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).