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

C26H25ClF3N7O2 — CID 58366344

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

N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide (PubChem CID 58366344) has the molecular formula C26H25ClF3N7O2 and a molecular weight of 559.98 g/mol. Its IUPAC name is N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
• PubChem CID: 58366344
• Molecular Formula: C26H25ClF3N7O2
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.17
• IUPAC Name: N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
• SMILES: COc1c(CN2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C26H25ClF3N7O2/c1-15-19(12-31-35(15)2)22-14-37(34-33-22)23-10-16(5-6-20(23)27)25(38)32-21-11-18(26(28,29)30)9-17(24(21)39-3)13-36-7-4-8-36/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,32,38)
• InChIKey: ZGXKULUSJUEGNU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide (CID 58366344) is N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide.

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

The canonical SMILES for N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide is COc1c(CN2CCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

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

The InChIKey is ZGXKULUSJUEGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O2/c1-15-19(12-31-35(15)2)22-14-37(34-33-22)23-10-16(5-6-20(23)27)25(38)32-21-11-18(26(28,29)30)9-17(24(21)39-3)13-36-7-4-8-36/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,32,38).

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

N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide has a molecular weight of 559.98 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).