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

C29H28F3N3O3 — CID 134309610

IUPAC3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(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)
InChIKeyYGDFRPOOGOLAKC-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.56
Rot. Bonds9

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

3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134309610) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID134309610
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(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)
InChIKeyYGDFRPOOGOLAKC-UHFFFAOYSA-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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Related Compounds

N-(3,4-difluorophenyl)-1-methylindazole-5-carboxamide
CID 77844720
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 24769095
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(6-methyl-1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 45268485
N-Ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45271025
2-(4-{[(2,2-Difluoroethyl)amino]methyl}phenyl)-2H-indazole-7-carboxamide
CID 44549778
N-Propyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 45273665
2-(4-((1-methylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226352
N-[3-(1H-indazol-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 50997019
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 58138788
1-(4-Fluorophenyl)-1H-indazole-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 58138826
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 59193828
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide
CID 59193856

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134309610) is 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is YGDFRPOOGOLAKC-UHFFFAOYSA-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).
What are the key properties of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[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-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134309610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).