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

C23H17ClF4N2O4 — CID 73386902

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1CC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)=CC(O)C1C(=O)O
InChIInChI=1S/C23H17ClF4N2O4/c1-10-8-11(9-16(31)17(10)22(33)34)20-19-14(25)6-3-7-15(19)30(29-20)21(32)18-12(23(26,27)28)4-2-5-13(18)24/h2-7,9-10,16-17,31H,8H2,1H3,(H,33,34)
InChIKeyDTFLTTVMFQVAJF-UHFFFAOYSA-N
MW496.84 g/mol
LogP5.02
Rot. Bonds3

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 73386902) has the molecular formula C23H17ClF4N2O4 and a molecular weight of 496.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID73386902
Molecular FormulaC23H17ClF4N2O4
Molecular Weight496.84 g/mol
Exact Mass496.08
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1CC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)=CC(O)C1C(=O)O
InChIInChI=1S/C23H17ClF4N2O4/c1-10-8-11(9-16(31)17(10)22(33)34)20-19-14(25)6-3-7-15(19)30(29-20)21(32)18-12(23(26,27)28)4-2-5-13(18)24/h2-7,9-10,16-17,31H,8H2,1H3,(H,33,34)
InChIKeyDTFLTTVMFQVAJF-UHFFFAOYSA-N
XLogP5.02
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 55.02
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]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid (CID 73386902) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid is CC1CC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)=CC(O)C1C(=O)O.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is DTFLTTVMFQVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N2O4/c1-10-8-11(9-16(31)17(10)22(33)34)20-19-14(25)6-3-7-15(19)30(29-20)21(32)18-12(23(26,27)28)4-2-5-13(18)24/h2-7,9-10,16-17,31H,8H2,1H3,(H,33,34).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 496.84 g/mol, XLogP of 5.02, 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]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73386902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).