2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide

C31H28ClN5O4 — CID 58448337

About 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide

2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide (PubChem CID 58448337) has the molecular formula C31H28ClN5O4 and a molecular weight of 570.05 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
• PubChem CID: 58448337
• Molecular Formula: C31H28ClN5O4
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
• SMILES: COc1ccccc1C1(CNC(=O)c2c(Cl)cccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCC1
• InChI: InChI=1S/C31H28ClN5O4/c1-40-24-13-6-5-11-22(24)31(15-8-16-31)19-33-29(39)27-23(32)12-7-14-25(27)41-18-21-17-26(38)37-30(34-21)35-28(36-37)20-9-3-2-4-10-20/h2-7,9-14,17H,8,15-16,18-19H2,1H3,(H,33,39)(H,34,35,36)
• InChIKey: MAPBZFNOIUVVAL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?

The IUPAC name of 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide (CID 58448337) is 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide.

What is the SMILES notation for 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?

The canonical SMILES for 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide is COc1ccccc1C1(CNC(=O)c2c(Cl)cccc2OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCC1.

What is the InChIKey of 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?

The InChIKey is MAPBZFNOIUVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4/c1-40-24-13-6-5-11-22(24)31(15-8-16-31)19-33-29(39)27-23(32)12-7-14-25(27)41-18-21-17-26(38)37-30(34-21)35-28(36-37)20-9-3-2-4-10-20/h2-7,9-14,17H,8,15-16,18-19H2,1H3,(H,33,39)(H,34,35,36).

What are the key properties of 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide?

2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide has a molecular weight of 570.05 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide is sourced from PubChem (CID 58448337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).