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

C37H29F3N4O7 — CID 89284870

About 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-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284870) has the molecular formula C37H29F3N4O7 and a molecular weight of 698.65 g/mol. Its IUPAC name is 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-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89284870
• Molecular Formula: C37H29F3N4O7
• Molecular Weight: 698.65 g/mol
• Exact Mass: 698.20
• IUPAC Name: 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(-c5cncnc5)cc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H29F3N4O7/c1-50-31-15-10-27(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/h2-15,17-19,22H,16,20-21H2,1H3,(H,43,45)(H,46,47)
• InChIKey: HGYBUAJHQIFONH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 148.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(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-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 89284870) is 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-(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-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-c5cncnc5)cc4)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-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid?

The InChIKey is HGYBUAJHQIFONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N4O7/c1-50-31-15-10-27(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/h2-15,17-19,22H,16,20-21H2,1H3,(H,43,45)(H,46,47).

What are the key properties of 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-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 698.65 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 89284870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).