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

C30H33F3N8O — CID 25171013

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25171013) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 25171013
• Molecular Formula: C30H33F3N8O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CC4CC3CN4C(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C30H33F3N8O/c1-17(2)39-14-25-12-24(39)15-40(25)23-10-21(30(31,32)33)9-22(11-23)35-29(42)20-7-6-18(3)28(8-20)41-16-27(36-37-41)26-13-34-38(5)19(26)4/h6-11,13,16-17,24-25H,12,14-15H2,1-5H3,(H,35,42)
• InChIKey: NBUNIPHJINUOOC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25171013) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CC4CC3CN4C(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is NBUNIPHJINUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O/c1-17(2)39-14-25-12-24(39)15-40(25)23-10-21(30(31,32)33)9-22(11-23)35-29(42)20-7-6-18(3)28(8-20)41-16-27(36-37-41)26-13-34-38(5)19(26)4/h6-11,13,16-17,24-25H,12,14-15H2,1-5H3,(H,35,42).

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.64 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25171013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).