4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid

C36H25F4N3O3 — CID 176772875

About 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772875) has the molecular formula C36H25F4N3O3 and a molecular weight of 623.61 g/mol. Its IUPAC name is 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772875
• Molecular Formula: C36H25F4N3O3
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.18
• IUPAC Name: 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(C(F)(F)F)c3)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c23)cc1
• InChI: InChI=1S/C36H25F4N3O3/c37-31-16-28(15-30(18-31)36(38,39)40)27-14-29-20-42-43(21-23-8-10-25(11-9-23)24-4-2-1-3-5-24)33(29)32(17-27)34(44)41-19-22-6-12-26(13-7-22)35(45)46/h1-18,20H,19,21H2,(H,41,44)(H,45,46)
• InChIKey: WTPFHCYFZDCHKP-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid (CID 176772875) is 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cc(F)cc(C(F)(F)F)c3)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c23)cc1.

What is the InChIKey of 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid?

The InChIKey is WTPFHCYFZDCHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F4N3O3/c37-31-16-28(15-30(18-31)36(38,39)40)27-14-29-20-42-43(21-23-8-10-25(11-9-23)24-4-2-1-3-5-24)33(29)32(17-27)34(44)41-19-22-6-12-26(13-7-22)35(45)46/h1-18,20H,19,21H2,(H,41,44)(H,45,46).

What are the key properties of 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid?

4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 623.61 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).