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

C35H32F9N3O4 — CID 88873594

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (PubChem CID 88873594) has the molecular formula C35H32F9N3O4 and a molecular weight of 729.64 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• PubChem CID: 88873594
• Molecular Formula: C35H32F9N3O4
• Molecular Weight: 729.64 g/mol
• Exact Mass: 729.22
• IUPAC Name: 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid
• SMILES: COc1ccc(C(C)C)nc1-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/C35H32F9N3O4/c1-20(2)28-9-10-29(50-3)32(46-28)27-8-6-23(33(36,37)38)15-22(27)19-47(30-11-7-26(17-45-30)51-12-4-5-31(48)49)18-21-13-24(34(39,40)41)16-25(14-21)35(42,43)44/h6-11,13-17,20H,4-5,12,18-19H2,1-3H3,(H,48,49)
• InChIKey: CJRIRUJGPRRPIU-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.64
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid (CID 88873594) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-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-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is COc1ccc(C(C)C)nc1-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-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid?

The InChIKey is CJRIRUJGPRRPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F9N3O4/c1-20(2)28-9-10-29(50-3)32(46-28)27-8-6-23(33(36,37)38)15-22(27)19-47(30-11-7-26(17-45-30)51-12-4-5-31(48)49)18-21-13-24(34(39,40)41)16-25(14-21)35(42,43)44/h6-11,13-17,20H,4-5,12,18-19H2,1-3H3,(H,48,49).

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

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid has a molecular weight of 729.64 g/mol, XLogP of 9.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 88873594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).