4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid

C22H15ClF4N2O4 — CID 135337558

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc23)=CC1O
InChIInChI=1S/C22H15ClF4N2O4/c23-14-5-2-4-13(22(25,26)27)17(14)20(31)29-19-12(3-1-6-15(19)24)18(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-6,9,11,16,30H,7-8H2,(H,32,33)
InChIKeyUVQBWSVGDHETRF-UHFFFAOYSA-N
MW482.82 g/mol
LogP4.78
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid (PubChem CID 135337558) has the molecular formula C22H15ClF4N2O4 and a molecular weight of 482.82 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid
PubChem CID135337558
Molecular FormulaC22H15ClF4N2O4
Molecular Weight482.82 g/mol
Exact Mass482.07
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc23)=CC1O
InChIInChI=1S/C22H15ClF4N2O4/c23-14-5-2-4-13(22(25,26)27)17(14)20(31)29-19-12(3-1-6-15(19)24)18(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-6,9,11,16,30H,7-8H2,(H,32,33)
InChIKeyUVQBWSVGDHETRF-UHFFFAOYSA-N
XLogP4.78
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.82
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid (CID 135337558) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid is O=C(O)C1CCC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc23)=CC1O.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid?
The InChIKey is UVQBWSVGDHETRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O4/c23-14-5-2-4-13(22(25,26)27)17(14)20(31)29-19-12(3-1-6-15(19)24)18(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-6,9,11,16,30H,7-8H2,(H,32,33).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid has a molecular weight of 482.82 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindazol-3-yl]-2-hydroxycyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 135337558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).