3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C29H27ClF3N3O3 — CID 134304151

About 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304151) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
• PubChem CID: 134304151
• Molecular Formula: C29H27ClF3N3O3
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.17
• IUPAC Name: 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc2n1
• InChI: InChI=1S/C29H27ClF3N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(39)34-12-11-27(37)38)36-16-21-14-20(7-10-25(21)35-36)23-9-8-22(15-24(23)30)29(31,32)33/h3-10,14-17,26H,11-13H2,1-2H3,(H,34,39)(H,37,38)
• InChIKey: QKRUXBGTJMESQM-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304151) is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc2n1.

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

The InChIKey is QKRUXBGTJMESQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(39)34-12-11-27(37)38)36-16-21-14-20(7-10-25(21)35-36)23-9-8-22(15-24(23)30)29(31,32)33/h3-10,14-17,26H,11-13H2,1-2H3,(H,34,39)(H,37,38).

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

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 558.00 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).