N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C29H30F5N7O2 — CID 25172651

About N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25172651) has the molecular formula C29H30F5N7O2 and a molecular weight of 603.60 g/mol. Its IUPAC name is N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25172651
• Molecular Formula: C29H30F5N7O2
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.24
• IUPAC Name: N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: COc1c(CN2CCC(F)(F)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C29H30F5N7O2/c1-17-5-6-19(12-25(17)41-16-24(37-38-41)22-14-35-39(3)18(22)2)27(42)36-23-13-21(29(32,33)34)11-20(26(23)43-4)15-40-9-7-28(30,31)8-10-40/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,36,42)
• InChIKey: BPLBFBLOGCXWCB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25172651) is N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CN2CCC(F)(F)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

What is the InChIKey of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is BPLBFBLOGCXWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N7O2/c1-17-5-6-19(12-25(17)41-16-24(37-38-41)22-14-35-39(3)18(22)2)27(42)36-23-13-21(29(32,33)34)11-20(26(23)43-4)15-40-9-7-28(30,31)8-10-40/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,36,42).

What are the key properties of N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 603.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25172651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).