2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid

C26H23F3N2O4 — CID 90984112

IUPAC2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(OCc2ccc3cn[nH]c3c2)c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C26H23F3N2O4/c1-25(2,24(32)33)35-21-10-8-17(9-11-21)23(18-4-3-5-20(13-18)26(27,28)29)34-15-16-6-7-19-14-30-31-22(19)12-16/h3-14,23H,15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyPIVGBWNZPNKDOM-UHFFFAOYSA-N
MW484.47 g/mol
LogP6.13
Rot. Bonds8

About 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 90984112) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID90984112
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C(OCc2ccc3cn[nH]c3c2)c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C26H23F3N2O4/c1-25(2,24(32)33)35-21-10-8-17(9-11-21)23(18-4-3-5-20(13-18)26(27,28)29)34-15-16-6-7-19-14-30-31-22(19)12-16/h3-14,23H,15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyPIVGBWNZPNKDOM-UHFFFAOYSA-N
XLogP6.13
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid
CID 68858218
ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate
CID 90794955
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
CID 68886637
N-[1-(3,4-difluorophenyl)-2-methyl-2-pyrrolidin-1-ylpropyl]-2-(1H-indazol-6-yl)acetamide
CID 166221704
2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid
CID 68856994
2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 134951743
N-(1H-indazol-6-ylmethyl)-2,2-dimethylpropanamide
CID 110470760
2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid (CID 90984112) is 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C(OCc2ccc3cn[nH]c3c2)c2cccc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PIVGBWNZPNKDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-25(2,24(32)33)35-21-10-8-17(9-11-21)23(18-4-3-5-20(13-18)26(27,28)29)34-15-16-6-7-19-14-30-31-22(19)12-16/h3-14,23H,15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 484.47 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 90984112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).