2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid

C145H115F12N13O28 — CID 159038754

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 159038754) has the molecular formula C145H115F12N13O28 and a molecular weight of 2715.55 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 159038754
• Molecular Formula: C145H115F12N13O28
• Molecular Weight: 2715.55 g/mol
• Exact Mass: 2713.78
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5cccnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccncc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5cncnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/2C38H30F3N3O7.C37H29F3N4O7.C32H26F3N3O7/c1-50-32-15-10-29(33(21-32)38(39,40)41)20-34(45)43-30-11-8-27(9-12-30)36(48)44(23-35(46)47)22-24-2-13-31(14-3-24)51-37(49)28-6-4-25(5-7-28)26-16-18-42-19-17-26;1-50-32-17-12-28(33(20-32)38(39,40)41)19-34(45)43-30-13-10-26(11-14-30)36(48)44(23-35(46)47)22-24-4-15-31(16-5-24)51-37(49)27-8-6-25(7-9-27)29-3-2-18-42-21-29;1-50-31-15-10-27(32(17-31)37(38,39)40)16-33(45)43-29-11-8-25(9-12-29)35(48)44(21-34(46)47)20-23-2-13-30(14-3-23)51-36(49)26-6-4-24(5-7-26)28-18-41-22-42-19-28;1-44-26-13-8-22(27(16-26)32(33,34)35)15-28(39)37-24-9-6-21(7-10-24)30(42)38(19-29(40)41)18-20-4-11-25(12-5-20)45-31(43)23-3-2-14-36-17-23/h2-19,21H,20,22-23H2,1H3,(H,43,45)(H,46,47);2-18,20-21H,19,22-23H2,1H3,(H,43,45)(H,46,47);2-15,17-19,22H,16,20-21H2,1H3,(H,43,45)(H,46,47);2-14,16-17H,15,18-19H2,1H3,(H,37,39)(H,40,41)
• InChIKey: JVTXGXCXKKPHDW-UHFFFAOYSA-N
• XLogP: 25.34
• TPSA: 553.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2715.55
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 159038754) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5cccnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5ccncc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5cncnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

The InChIKey is JVTXGXCXKKPHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H30F3N3O7.C37H29F3N4O7.C32H26F3N3O7/c1-50-32-15-10-29(33(21-32)38(39,40)41)20-34(45)43-30-11-8-27(9-12-30)36(48)44(23-35(46)47)22-24-2-13-31(14-3-24)51-37(49)28-6-4-25(5-7-28)26-16-18-42-19-17-26;1-50-32-17-12-28(33(20-32)38(39,40)41)19-34(45)43-30-13-10-26(11-14-30)36(48)44(23-35(46)47)22-24-4-15-31(16-5-24)51-37(49)27-8-6-25(7-9-27)29-3-2-18-42-21-29;1-50-31-15-10-27(32(17-31)37(38,39)40)16-33(45)43-29-11-8-25(9-12-29)35(48)44(21-34(46)47)20-23-2-13-30(14-3-23)51-36(49)26-6-4-24(5-7-26)28-18-41-22-42-19-28;1-44-26-13-8-22(27(16-26)32(33,34)35)15-28(39)37-24-9-6-21(7-10-24)30(42)38(19-29(40)41)18-20-4-11-25(12-5-20)45-31(43)23-3-2-14-36-17-23/h2-19,21H,20,22-23H2,1H3,(H,43,45)(H,46,47);2-18,20-21H,19,22-23H2,1H3,(H,43,45)(H,46,47);2-15,17-19,22H,16,20-21H2,1H3,(H,43,45)(H,46,47);2-14,16-17H,15,18-19H2,1H3,(H,37,39)(H,40,41).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 2715.55 g/mol, XLogP of 25.34, 47 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 159038754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).