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

C28H28F5N7O — CID 58367067

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

N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58367067) has the molecular formula C28H28F5N7O and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58367067
• Molecular Formula: C28H28F5N7O
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCCC(F)(F)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H28F5N7O/c1-17-5-6-20(11-25(17)40-15-24(36-37-40)23-13-34-38(3)18(23)2)26(41)35-22-10-19(9-21(12-22)28(31,32)33)14-39-8-4-7-27(29,30)16-39/h5-6,9-13,15H,4,7-8,14,16H2,1-3H3,(H,35,41)
• InChIKey: BCLXJWYPTJEIPP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58367067) is N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC(F)(F)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is BCLXJWYPTJEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O/c1-17-5-6-20(11-25(17)40-15-24(36-37-40)23-13-34-38(3)18(23)2)26(41)35-22-10-19(9-21(12-22)28(31,32)33)14-39-8-4-7-27(29,30)16-39/h5-6,9-13,15H,4,7-8,14,16H2,1-3H3,(H,35,41).

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

N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 573.57 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58367067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).