2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid

C39H40F3N3O8 — CID 89284890

About 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 89284890) has the molecular formula C39H40F3N3O8 and a molecular weight of 735.76 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
• PubChem CID: 89284890
• Molecular Formula: C39H40F3N3O8
• Molecular Weight: 735.76 g/mol
• Exact Mass: 735.28
• IUPAC Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(C(=O)NCc4ccc(OC)cc4C(F)(F)F)cn3)cc2)cc1
• InChI: InChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-30-16-10-27(11-17-30)38(50)53-31-14-8-26(9-15-31)24-45(25-35(46)47)37(49)34-19-13-29(23-43-34)36(48)44-22-28-12-18-32(51-2)21-33(28)39(40,41)42/h8-19,21,23H,3-7,20,22,24-25H2,1-2H3,(H,44,48)(H,46,47)
• InChIKey: JWMGZXNANDEQOD-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid (CID 89284890) is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(C(=O)NCc4ccc(OC)cc4C(F)(F)F)cn3)cc2)cc1.

What is the InChIKey of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?

The InChIKey is JWMGZXNANDEQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-30-16-10-27(11-17-30)38(50)53-31-14-8-26(9-15-31)24-45(25-35(46)47)37(49)34-19-13-29(23-43-34)36(48)44-22-28-12-18-32(51-2)21-33(28)39(40,41)42/h8-19,21,23H,3-7,20,22,24-25H2,1-2H3,(H,44,48)(H,46,47).

What are the key properties of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid?

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 735.76 g/mol, XLogP of 7.33, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 89284890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).