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

C30H33F3N8O — CID 25171010

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

N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25171010) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25171010
• Molecular Formula: C30H33F3N8O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.27
• IUPAC Name: N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C30H33F3N8O/c1-19-4-7-22(12-28(19)41-18-27(36-37-41)26-16-34-38(3)20(26)2)29(42)35-24-13-23(30(31,32)33)14-25(15-24)40-10-8-39(9-11-40)17-21-5-6-21/h4,7,12-16,18,21H,5-6,8-11,17H2,1-3H3,(H,35,42)
• InChIKey: VMLSXOPZVHXCQX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25171010) is N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is VMLSXOPZVHXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O/c1-19-4-7-22(12-28(19)41-18-27(36-37-41)26-16-34-38(3)20(26)2)29(42)35-24-13-23(30(31,32)33)14-25(15-24)40-10-8-39(9-11-40)17-21-5-6-21/h4,7,12-16,18,21H,5-6,8-11,17H2,1-3H3,(H,35,42).

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

N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 578.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25171010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).