3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C25H21F3N2O3 — CID 22559209

IUPAC3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C25H21F3N2O3/c1-30-22-9-6-18(13-19(22)14-29-30)21-12-16(5-11-24(31)32)4-10-23(21)33-15-17-2-7-20(8-3-17)25(26,27)28/h2-4,6-10,12-14H,5,11,15H2,1H3,(H,31,32)
InChIKeyHKYRPWLFQBYEBN-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.86
Rot. Bonds7

About 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 22559209) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID22559209
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C25H21F3N2O3/c1-30-22-9-6-18(13-19(22)14-29-30)21-12-16(5-11-24(31)32)4-10-23(21)33-15-17-2-7-20(8-3-17)25(26,27)28/h2-4,6-10,12-14H,5,11,15H2,1H3,(H,31,32)
InChIKeyHKYRPWLFQBYEBN-UHFFFAOYSA-N
XLogP5.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 22559209) is 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Cn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is HKYRPWLFQBYEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-30-22-9-6-18(13-19(22)14-29-30)21-12-16(5-11-24(31)32)4-10-23(21)33-15-17-2-7-20(8-3-17)25(26,27)28/h2-4,6-10,12-14H,5,11,15H2,1H3,(H,31,32).
What are the key properties of 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 454.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22559209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).