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

C27H27F3N8O — CID 58366853

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

N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366853) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)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-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366853
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CC4CC3CN4)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C27H27F3N8O/c1-15-4-5-17(6-25(15)38-14-24(34-35-38)23-12-32-36(3)16(23)2)26(39)33-19-7-18(27(28,29)30)8-21(9-19)37-13-20-10-22(37)11-31-20/h4-9,12,14,20,22,31H,10-11,13H2,1-3H3,(H,33,39)
• InChIKey: DJPCSPQKDNPLFH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.11
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-(1,5-dimethylpyrazol-4-yl)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-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366853) is N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)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-(1,5-dimethylpyrazol-4-yl)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-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CC4CC3CN4)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is DJPCSPQKDNPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-15-4-5-17(6-25(15)38-14-24(34-35-38)23-12-32-36(3)16(23)2)26(39)33-19-7-18(27(28,29)30)8-21(9-19)37-13-20-10-22(37)11-31-20/h4-9,12,14,20,22,31H,10-11,13H2,1-3H3,(H,33,39).

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

N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 536.56 g/mol, XLogP of 4.11, 5 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-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).