4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid

C35H35F3N2O5 — CID 59265009

About 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid (PubChem CID 59265009) has the molecular formula C35H35F3N2O5 and a molecular weight of 620.67 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid
• PubChem CID: 59265009
• Molecular Formula: C35H35F3N2O5
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.25
• IUPAC Name: 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid
• SMILES: Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(CCN(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)n1
• InChI: InChI=1S/C35H35F3N2O5/c1-24-5-18-32(45-23-26-8-10-27(11-9-26)28-14-16-30(17-15-28)35(36,37)38)31(39-24)19-21-40(20-3-2-4-33(41)42)22-25-6-12-29(13-7-25)34(43)44/h5-18H,2-4,19-23H2,1H3,(H,41,42)(H,43,44)
• InChIKey: LYJNZBNLGMBPJI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid (CID 59265009) is 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid is Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(CCN(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)n1.

What is the InChIKey of 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid?

The InChIKey is LYJNZBNLGMBPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O5/c1-24-5-18-32(45-23-26-8-10-27(11-9-26)28-14-16-30(17-15-28)35(36,37)38)31(39-24)19-21-40(20-3-2-4-33(41)42)22-25-6-12-29(13-7-25)34(43)44/h5-18H,2-4,19-23H2,1H3,(H,41,42)(H,43,44).

What are the key properties of 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid?

4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 620.67 g/mol, XLogP of 7.65, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-carboxybutyl-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).