3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C29H28F3N3O4 — CID 155541176

IUPAC3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C29H28F3N3O4/c1-18(2)15-26(20-3-5-21(6-4-20)28(38)33-14-13-27(36)37)35-25-12-9-22(16-23(25)17-34-35)19-7-10-24(11-8-19)39-29(30,31)32/h3-12,16-18,26H,13-15H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyRIBDTLHGMMIVIO-UHFFFAOYSA-N
MW539.55 g/mol
LogP6.44
Rot. Bonds10

About 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 155541176) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID155541176
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIInChI=1S/C29H28F3N3O4/c1-18(2)15-26(20-3-5-21(6-4-20)28(38)33-14-13-27(36)37)35-25-12-9-22(16-23(25)17-34-35)19-7-10-24(11-8-19)39-29(30,31)32/h3-12,16-18,26H,13-15H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyRIBDTLHGMMIVIO-UHFFFAOYSA-N
XLogP6.44
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 155541176) is 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is RIBDTLHGMMIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-18(2)15-26(20-3-5-21(6-4-20)28(38)33-14-13-27(36)37)35-25-12-9-22(16-23(25)17-34-35)19-7-10-24(11-8-19)39-29(30,31)32/h3-12,16-18,26H,13-15H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 539.55 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155541176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).