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

C29H27ClF3N3O3 — CID 134304147

IUPAC3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C29H27ClF3N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(39)34-12-11-27(37)38)36-25-10-7-20(14-21(25)16-35-36)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)
InChIKeyNXBHZEUIGMKVGF-UHFFFAOYSA-N
MW558.00 g/mol
LogP7.22
Rot. Bonds9

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

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304147) 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-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304147
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC Name3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C29H27ClF3N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(39)34-12-11-27(37)38)36-25-10-7-20(14-21(25)16-35-36)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)
InChIKeyNXBHZEUIGMKVGF-UHFFFAOYSA-N
XLogP7.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304147) is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is NXBHZEUIGMKVGF-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)36-25-10-7-20(14-21(25)16-35-36)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-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-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-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).