3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C36H34F3N3O5 — CID 122189570

About 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189570) has the molecular formula C36H34F3N3O5 and a molecular weight of 645.68 g/mol. Its IUPAC name is 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 122189570
• Molecular Formula: C36H34F3N3O5
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.25
• IUPAC Name: 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C36H34F3N3O5/c1-4-5-30(23-6-8-24(9-7-23)35(45)40-19-18-33(43)44)42-31-20-25(22-10-14-27(46-2)15-11-22)12-16-28(31)34(41-42)29-21-26(36(37,38)39)13-17-32(29)47-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44)
• InChIKey: ZPWJSAXFXPHBEO-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189570) is 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC)cc3)cc21.

What is the InChIKey of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?

The InChIKey is ZPWJSAXFXPHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O5/c1-4-5-30(23-6-8-24(9-7-23)35(45)40-19-18-33(43)44)42-31-20-25(22-10-14-27(46-2)15-11-22)12-16-28(31)34(41-42)29-21-26(36(37,38)39)13-17-32(29)47-3/h6-17,20-21,30H,4-5,18-19H2,1-3H3,(H,40,45)(H,43,44).

What are the key properties of 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 645.68 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).