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

C29H28F3N3O3 — CID 155536703

IUPAC3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C29H28F3N3O3/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)29(30,31)32/h3-12,16-18,26H,13-15H2,1-2H3,(H,33,38)(H,36,37)/t26-/m0/s1
InChIKeyYGDFRPOOGOLAKC-SANMLTNESA-N
MW523.56 g/mol
LogP6.56
Rot. Bonds9

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

3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 155536703) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID155536703
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C29H28F3N3O3/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)29(30,31)32/h3-12,16-18,26H,13-15H2,1-2H3,(H,33,38)(H,36,37)/t26-/m0/s1
InChIKeyYGDFRPOOGOLAKC-SANMLTNESA-N
XLogP6.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 155536703) is 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CC(C)C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is YGDFRPOOGOLAKC-SANMLTNESA-N. The full InChI is InChI=1S/C29H28F3N3O3/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)29(30,31)32/h3-12,16-18,26H,13-15H2,1-2H3,(H,33,38)(H,36,37)/t26-/m0/s1.
What are the key properties of 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 523.56 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155536703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).