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

C28H29F4N7O — CID 25172650

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25172650) has the molecular formula C28H29F4N7O and a molecular weight of 555.58 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 25172650
• Molecular Formula: C28H29F4N7O
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCC(F)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H29F4N7O/c1-17-4-5-20(12-26(17)39-16-25(35-36-39)24-14-33-37(3)18(24)2)27(40)34-23-11-19(10-21(13-23)28(30,31)32)15-38-8-6-22(29)7-9-38/h4-5,10-14,16,22H,6-9,15H2,1-3H3,(H,34,40)
• InChIKey: WRUDSBWSIIQLIW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25172650) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

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

The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCC(F)CC3)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]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is WRUDSBWSIIQLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O/c1-17-4-5-20(12-26(17)39-16-25(35-36-39)24-14-33-37(3)18(24)2)27(40)34-23-11-19(10-21(13-23)28(30,31)32)15-38-8-6-22(29)7-9-38/h4-5,10-14,16,22H,6-9,15H2,1-3H3,(H,34,40).

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 555.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25172650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).