4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid

C22H15ClF4N2O3 — CID 122454759

IUPAC4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(Cl)cccc2C(F)(F)F)CCC3)cc1F
InChIInChI=1S/C22H15ClF4N2O3/c23-14-5-2-4-13(22(25,26)27)18(14)20(30)12-3-1-6-16-17(12)19(29-28-16)10-7-8-11(21(31)32)15(24)9-10/h2,4-5,7-9,12H,1,3,6H2,(H,28,29)(H,31,32)
InChIKeyBQEYLZBCLUIIPB-UHFFFAOYSA-N
MW466.82 g/mol
LogP5.89
Rot. Bonds4

About 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid

4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid (PubChem CID 122454759) has the molecular formula C22H15ClF4N2O3 and a molecular weight of 466.82 g/mol. Its IUPAC name is 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid
PubChem CID122454759
Molecular FormulaC22H15ClF4N2O3
Molecular Weight466.82 g/mol
Exact Mass466.07
IUPAC Name4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(Cl)cccc2C(F)(F)F)CCC3)cc1F
InChIInChI=1S/C22H15ClF4N2O3/c23-14-5-2-4-13(22(25,26)27)18(14)20(30)12-3-1-6-16-17(12)19(29-28-16)10-7-8-11(21(31)32)15(24)9-10/h2,4-5,7-9,12H,1,3,6H2,(H,28,29)(H,31,32)
InChIKeyBQEYLZBCLUIIPB-UHFFFAOYSA-N
XLogP5.89
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid (CID 122454759) is 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2n[nH]c3c2C(C(=O)c2c(Cl)cccc2C(F)(F)F)CCC3)cc1F.
What is the InChIKey of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is BQEYLZBCLUIIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N2O3/c23-14-5-2-4-13(22(25,26)27)18(14)20(30)12-3-1-6-16-17(12)19(29-28-16)10-7-8-11(21(31)32)15(24)9-10/h2,4-5,7-9,12H,1,3,6H2,(H,28,29)(H,31,32).
What are the key properties of 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid?
4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 466.82 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-indazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 122454759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).