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

C22H12ClF5N2O2 — CID 73296940

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C22H12ClF5N2O2/c23-15-4-1-3-14(22(26,27)28)13(15)10-30-18-6-2-5-16(24)19(18)20(29-30)12-8-7-11(21(31)32)9-17(12)25/h1-9H,10H2,(H,31,32)
InChIKeyUEFCQVHKUHFXBD-UHFFFAOYSA-N
MW466.79 g/mol
LogP6.40
Rot. Bonds4

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

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73296940) has the molecular formula C22H12ClF5N2O2 and a molecular weight of 466.79 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID73296940
Molecular FormulaC22H12ClF5N2O2
Molecular Weight466.79 g/mol
Exact Mass466.05
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C22H12ClF5N2O2/c23-15-4-1-3-14(22(26,27)28)13(15)10-30-18-6-2-5-16(24)19(18)20(29-30)12-8-7-11(21(31)32)9-17(12)25/h1-9H,10H2,(H,31,32)
InChIKeyUEFCQVHKUHFXBD-UHFFFAOYSA-N
XLogP6.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (CID 73296940) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is UEFCQVHKUHFXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF5N2O2/c23-15-4-1-3-14(22(26,27)28)13(15)10-30-18-6-2-5-16(24)19(18)20(29-30)12-8-7-11(21(31)32)9-17(12)25/h1-9H,10H2,(H,31,32).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 466.79 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).