4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid

C37H41F3N2O3 — CID 70641924

About 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid

4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 70641924) has the molecular formula C37H41F3N2O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• PubChem CID: 70641924
• Molecular Formula: C37H41F3N2O3
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.31
• IUPAC Name: 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• SMILES: Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C37H41F3N2O3/c1-23(2)29-10-9-25(4)33(19-29)34-17-27(6)26(5)16-30(34)22-42(21-28-14-24(3)15-31(18-28)37(38,39)40)35-12-11-32(20-41-35)45-13-7-8-36(43)44/h9-12,14-20,23H,7-8,13,21-22H2,1-6H3,(H,43,44)
• InChIKey: JGUSUKUNRLJDSI-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The IUPAC name of 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 70641924) is 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

What is the SMILES notation for 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The canonical SMILES for 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)ccc2C)c2ccc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The InChIKey is JGUSUKUNRLJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N2O3/c1-23(2)29-10-9-25(4)33(19-29)34-17-27(6)26(5)16-30(34)22-42(21-28-14-24(3)15-31(18-28)37(38,39)40)35-12-11-32(20-41-35)45-13-7-8-36(43)44/h9-12,14-20,23H,7-8,13,21-22H2,1-6H3,(H,43,44).

What are the key properties of 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 618.74 g/mol, XLogP of 9.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 70641924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).