2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C38H29ClF3N3O7 — CID 89284702

About 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284702) has the molecular formula C38H29ClF3N3O7 and a molecular weight of 732.11 g/mol. Its IUPAC name is 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284702
• Molecular Formula: C38H29ClF3N3O7
• Molecular Weight: 732.11 g/mol
• Exact Mass: 731.16
• IUPAC Name: 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(Cl)cc5)nc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C38H29ClF3N3O7/c1-51-31-16-8-26(32(19-31)38(40,41)42)18-34(46)44-29-12-6-25(7-13-29)36(49)45(22-35(47)48)21-23-2-14-30(15-3-23)52-37(50)27-9-17-33(43-20-27)24-4-10-28(39)11-5-24/h2-17,19-20H,18,21-22H2,1H3,(H,44,46)(H,47,48)
• InChIKey: BBPDUSOZTWCNFF-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.11
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284702) is 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccc(Cl)cc5)nc4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is BBPDUSOZTWCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29ClF3N3O7/c1-51-31-16-8-26(32(19-31)38(40,41)42)18-34(46)44-29-12-6-25(7-13-29)36(49)45(22-35(47)48)21-23-2-14-30(15-3-23)52-37(50)27-9-17-33(43-20-27)24-4-10-28(39)11-5-24/h2-17,19-20H,18,21-22H2,1H3,(H,44,46)(H,47,48).

What are the key properties of 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 732.11 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).