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

C22H15ClF4N2O3 — CID 73293431

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C22H15ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-7,12H,8-10H2,(H,31,32)
InChIKeyJAWOLYIAGCXUQG-UHFFFAOYSA-N
MW466.82 g/mol
LogP5.80
Rot. Bonds3

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73293431) has the molecular formula C22H15ClF4N2O3 and a molecular weight of 466.82 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID73293431
Molecular FormulaC22H15ClF4N2O3
Molecular Weight466.82 g/mol
Exact Mass466.07
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C22H15ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-7,12H,8-10H2,(H,31,32)
InChIKeyJAWOLYIAGCXUQG-UHFFFAOYSA-N
XLogP5.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 55.80
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]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73293431) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JAWOLYIAGCXUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-7,12H,8-10H2,(H,31,32).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 466.82 g/mol, XLogP of 5.80, 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]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73293431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).