4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid

C22H10ClF5N2O3 — CID 88920235

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F
InChIInChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(25)9-10/h1-9H,(H,32,33)
InChIKeyDFIYJQBWWHRCQB-UHFFFAOYSA-N
MW480.78 g/mol
LogP6.04
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid (PubChem CID 88920235) has the molecular formula C22H10ClF5N2O3 and a molecular weight of 480.78 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
PubChem CID88920235
Molecular FormulaC22H10ClF5N2O3
Molecular Weight480.78 g/mol
Exact Mass480.03
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F
InChIInChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(25)9-10/h1-9H,(H,32,33)
InChIKeyDFIYJQBWWHRCQB-UHFFFAOYSA-N
XLogP6.04
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid (CID 88920235) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1F.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is DFIYJQBWWHRCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(25)9-10/h1-9H,(H,32,33).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 480.78 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 88920235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).