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

C36H33F9N2O4 — CID 23641809

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 23641809) has the molecular formula C36H33F9N2O4 and a molecular weight of 728.65 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• PubChem CID: 23641809
• Molecular Formula: C36H33F9N2O4
• Molecular Weight: 728.65 g/mol
• Exact Mass: 728.23
• IUPAC Name: 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C36H33F9N2O4/c1-21(2)23-6-10-31(50-3)30(16-23)29-9-7-25(34(37,38)39)15-24(29)20-47(32-11-8-28(18-46-32)51-12-4-5-33(48)49)19-22-13-26(35(40,41)42)17-27(14-22)36(43,44)45/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3,(H,48,49)
• InChIKey: BSUHXNUNKSSVNC-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.65
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
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-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 23641809) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

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

The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OCCCC(=O)O)cn1.

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

The InChIKey is BSUHXNUNKSSVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F9N2O4/c1-21(2)23-6-10-31(50-3)30(16-23)29-9-7-25(34(37,38)39)15-24(29)20-47(32-11-8-28(18-46-32)51-12-4-5-33(48)49)19-22-13-26(35(40,41)42)17-27(14-22)36(43,44)45/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3,(H,48,49).

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 728.65 g/mol, XLogP of 10.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 23641809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).