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

C28H29ClF3N7O3 — CID 58366320

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366320) has the molecular formula C28H29ClF3N7O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366320
• Molecular Formula: C28H29ClF3N7O3
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.20
• IUPAC Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1c(CN2CCC(O)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C28H29ClF3N7O3/c1-16-21(13-33-37(16)2)24-15-39(36-35-24)25-11-17(4-5-22(25)29)27(41)34-23-12-19(28(30,31)32)10-18(26(23)42-3)14-38-8-6-20(40)7-9-38/h4-5,10-13,15,20,40H,6-9,14H2,1-3H3,(H,34,41)
• InChIKey: JVQJWOHOKZABJY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
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-[3-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 58366320) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-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-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is COc1c(CN2CCC(O)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-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JVQJWOHOKZABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O3/c1-16-21(13-33-37(16)2)24-15-39(36-35-24)25-11-17(4-5-22(25)29)27(41)34-23-12-19(28(30,31)32)10-18(26(23)42-3)14-38-8-6-20(40)7-9-38/h4-5,10-13,15,20,40H,6-9,14H2,1-3H3,(H,34,41).

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 604.03 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 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-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).