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

C32H25ClF3N3O7 — CID 89284686

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

2-[[4-(6-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284686) has the molecular formula C32H25ClF3N3O7 and a molecular weight of 656.01 g/mol. Its IUPAC name is 2-[[4-(6-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(6-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89284686
• Molecular Formula: C32H25ClF3N3O7
• Molecular Weight: 656.01 g/mol
• Exact Mass: 655.13
• IUPAC Name: 2-[[4-(6-chloropyridine-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(Cl)nc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H25ClF3N3O7/c1-45-25-12-6-21(26(15-25)32(34,35)36)14-28(40)38-23-8-4-20(5-9-23)30(43)39(18-29(41)42)17-19-2-10-24(11-3-19)46-31(44)22-7-13-27(33)37-16-22/h2-13,15-16H,14,17-18H2,1H3,(H,38,40)(H,41,42)
• InChIKey: SBSQDLDHXIREAH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.01
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(6-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284686) is 2-[[4-(6-chloropyridine-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-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(6-chloropyridine-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(Cl)nc4)cc3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is SBSQDLDHXIREAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N3O7/c1-45-25-12-6-21(26(15-25)32(34,35)36)14-28(40)38-23-8-4-20(5-9-23)30(43)39(18-29(41)42)17-19-2-10-24(11-3-19)46-31(44)22-7-13-27(33)37-16-22/h2-13,15-16H,14,17-18H2,1H3,(H,38,40)(H,41,42).

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

2-[[4-(6-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 656.01 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6-chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).