2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid

C31H23F3N2O7 — CID 69478770

About 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid

2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid (PubChem CID 69478770) has the molecular formula C31H23F3N2O7 and a molecular weight of 592.53 g/mol. Its IUPAC name is 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid
• PubChem CID: 69478770
• Molecular Formula: C31H23F3N2O7
• Molecular Weight: 592.53 g/mol
• Exact Mass: 592.15
• IUPAC Name: 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid
• SMILES: O=C(Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)OCC(C(=O)O)(C(=O)O)c1cccnc1
• InChI: InChI=1S/C31H23F3N2O7/c32-31(33,34)21-11-9-20(10-12-21)24-5-1-2-6-25(24)27(38)36-23-13-7-19(8-14-23)16-26(37)43-18-30(28(39)40,29(41)42)22-4-3-15-35-17-22/h1-15,17H,16,18H2,(H,36,38)(H,39,40)(H,41,42)
• InChIKey: JLRIZUIDKOZSRC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 142.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid?

The IUPAC name of 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid (CID 69478770) is 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid.

What is the SMILES notation for 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid?

The canonical SMILES for 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid is O=C(Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)OCC(C(=O)O)(C(=O)O)c1cccnc1.

What is the InChIKey of 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid?

The InChIKey is JLRIZUIDKOZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O7/c32-31(33,34)21-11-9-20(10-12-21)24-5-1-2-6-25(24)27(38)36-23-13-7-19(8-14-23)16-26(37)43-18-30(28(39)40,29(41)42)22-4-3-15-35-17-22/h1-15,17H,16,18H2,(H,36,38)(H,39,40)(H,41,42).

What are the key properties of 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid?

2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid has a molecular weight of 592.53 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid is sourced from PubChem (CID 69478770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).