N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C30H32F4N8O — CID 25171843

About N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25171843) has the molecular formula C30H32F4N8O and a molecular weight of 596.63 g/mol. Its IUPAC name is N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25171843
• Molecular Formula: C30H32F4N8O
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(C4CCC4)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C30H32F4N8O/c1-18-7-8-20(13-26(18)42-17-25(37-38-42)23-16-35-39(3)19(23)2)29(43)36-21-14-24(30(32,33)34)28(31)27(15-21)41-11-9-40(10-12-41)22-5-4-6-22/h7-8,13-17,22H,4-6,9-12H2,1-3H3,(H,36,43)
• InChIKey: WSPLISXRWOWYME-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25171843) is N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C4CCC4)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is WSPLISXRWOWYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N8O/c1-18-7-8-20(13-26(18)42-17-25(37-38-42)23-16-35-39(3)19(23)2)29(43)36-21-14-24(30(32,33)34)28(31)27(15-21)41-11-9-40(10-12-41)22-5-4-6-22/h7-8,13-17,22H,4-6,9-12H2,1-3H3,(H,36,43).

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

N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 596.63 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyclobutylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25171843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).