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

C37H29F3N4O7 — CID 89284822

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284822) 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-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89284822
• 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-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cnc(-c5ccccc5)nc4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H29F3N4O7/c1-50-30-16-11-26(31(18-30)37(38,39)40)17-32(45)43-28-12-9-25(10-13-28)35(48)44(22-33(46)47)21-23-7-14-29(15-8-23)51-36(49)27-19-41-34(42-20-27)24-5-3-2-4-6-24/h2-16,18-20H,17,21-22H2,1H3,(H,43,45)(H,46,47)
• InChIKey: KOGUZAWBQDYUMV-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-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid (CID 89284822) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cnc(-c5ccccc5)nc4)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-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid?

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

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)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-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).