4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C40H28ClF3N2O5 — CID 122633931

About 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122633931) has the molecular formula C40H28ClF3N2O5 and a molecular weight of 709.12 g/mol. Its IUPAC name is 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
• PubChem CID: 122633931
• Molecular Formula: C40H28ClF3N2O5
• Molecular Weight: 709.12 g/mol
• Exact Mass: 708.16
• IUPAC Name: 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
• SMILES: Cc1cc(Cl)ncc1-c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C40H28ClF3N2O5/c1-24-18-37(41)45-22-35(24)33-21-36(46-38(47)27-14-16-30(17-15-27)51-29-7-3-2-4-8-29)34(39(48)49)20-32(33)26-12-10-25(11-13-26)23-50-31-9-5-6-28(19-31)40(42,43)44/h2-22H,23H2,1H3,(H,46,47)(H,48,49)
• InChIKey: NDJWLXQMWPIVBI-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.12
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

The IUPAC name of 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122633931) is 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

What is the SMILES notation for 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

The canonical SMILES for 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is Cc1cc(Cl)ncc1-c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

The InChIKey is NDJWLXQMWPIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28ClF3N2O5/c1-24-18-37(41)45-22-35(24)33-21-36(46-38(47)27-14-16-30(17-15-27)51-29-7-3-2-4-8-29)34(39(48)49)20-32(33)26-12-10-25(11-13-26)23-50-31-9-5-6-28(19-31)40(42,43)44/h2-22H,23H2,1H3,(H,46,47)(H,48,49).

What are the key properties of 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 709.12 g/mol, XLogP of 10.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-4-methyl-3-pyridinyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122633931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).