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

C37H38F6N2O6 — CID 23641811

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 23641811) has the molecular formula C37H38F6N2O6 and a molecular weight of 720.71 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• PubChem CID: 23641811
• Molecular Formula: C37H38F6N2O6
• Molecular Weight: 720.71 g/mol
• Exact Mass: 720.26
• IUPAC Name: 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• SMILES: COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)ccc2OC)cc1OC
• InChI: InChI=1S/C37H38F6N2O6/c1-22(2)24-8-10-31(48-3)30(15-24)29-18-33(50-5)32(49-4)16-25(29)21-45(34-11-9-28(19-44-34)51-12-6-7-35(46)47)20-23-13-26(36(38,39)40)17-27(14-23)37(41,42)43/h8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,46,47)
• InChIKey: UNXRREABRMNTQA-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 90.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.71
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 23641811) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

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

The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)ccc2OC)cc1OC.

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

The InChIKey is UNXRREABRMNTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F6N2O6/c1-22(2)24-8-10-31(48-3)30(15-24)29-18-33(50-5)32(49-4)16-25(29)21-45(34-11-9-28(19-44-34)51-12-6-7-35(46)47)20-23-13-26(36(38,39)40)17-27(14-23)37(41,42)43/h8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,46,47).

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 720.71 g/mol, XLogP of 9.39, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 23641811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).