4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C29H32ClF3N8O2 — CID 58366466

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366466) has the molecular formula C29H32ClF3N8O2 and a molecular weight of 617.08 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366466
• Molecular Formula: C29H32ClF3N8O2
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.23
• IUPAC Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1c(CN2CCCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C29H32ClF3N8O2/c1-18-22(15-34-39(18)3)25-17-41(37-36-25)26-13-19(6-7-23(26)30)28(42)35-24-14-21(29(31,32)33)12-20(27(24)43-4)16-40-9-5-8-38(2)10-11-40/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,35,42)
• InChIKey: UPOZQMUYONPINA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366466) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is COc1c(CN2CCCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

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

The InChIKey is UPOZQMUYONPINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N8O2/c1-18-22(15-34-39(18)3)25-17-41(37-36-25)26-13-19(6-7-23(26)30)28(42)35-24-14-21(29(31,32)33)12-20(27(24)43-4)16-40-9-5-8-38(2)10-11-40/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,35,42).

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 617.08 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).