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

C29H31ClF3N7O2 — CID 25169766

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25169766) has the molecular formula C29H31ClF3N7O2 and a molecular weight of 602.06 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 25169766
• Molecular Formula: C29H31ClF3N7O2
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.22
• IUPAC Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1c(CN2C(C)CCC2C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C29H31ClF3N7O2/c1-16-6-7-17(2)39(16)14-20-10-21(29(31,32)33)12-24(27(20)42-5)35-28(41)19-8-9-23(30)26(11-19)40-15-25(36-37-40)22-13-34-38(4)18(22)3/h8-13,15-17H,6-7,14H2,1-5H3,(H,35,41)
• InChIKey: JFKMGGKHYIEGGK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 90.10 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	602.06
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 25169766) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is COc1c(CN2C(C)CCC2C)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-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JFKMGGKHYIEGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O2/c1-16-6-7-17(2)39(16)14-20-10-21(29(31,32)33)12-24(27(20)42-5)35-28(41)19-8-9-23(30)26(11-19)40-15-25(36-37-40)22-13-34-38(4)18(22)3/h8-13,15-17H,6-7,14H2,1-5H3,(H,35,41).

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 602.06 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25169766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).