4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid

C22H11ClF4N2O3 — CID 118142070

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)c(F)c1
InChIInChI=1S/C22H11ClF4N2O3/c23-14-6-3-5-13(22(25,26)27)18(14)20(30)19-12-4-1-2-7-16(12)29(28-19)17-9-8-11(21(31)32)10-15(17)24/h1-10H,(H,31,32)
InChIKeyULCWBKRTSDQGEC-UHFFFAOYSA-N
MW462.79 g/mol
LogP5.77
Rot. Bonds4

About 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid (PubChem CID 118142070) has the molecular formula C22H11ClF4N2O3 and a molecular weight of 462.79 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
PubChem CID118142070
Molecular FormulaC22H11ClF4N2O3
Molecular Weight462.79 g/mol
Exact Mass462.04
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)c(F)c1
InChIInChI=1S/C22H11ClF4N2O3/c23-14-6-3-5-13(22(25,26)27)18(14)20(30)19-12-4-1-2-7-16(12)29(28-19)17-9-8-11(21(31)32)10-15(17)24/h1-10H,(H,31,32)
InChIKeyULCWBKRTSDQGEC-UHFFFAOYSA-N
XLogP5.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid (CID 118142070) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is ULCWBKRTSDQGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF4N2O3/c23-14-6-3-5-13(22(25,26)27)18(14)20(30)19-12-4-1-2-7-16(12)29(28-19)17-9-8-11(21(31)32)10-15(17)24/h1-10H,(H,31,32).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 462.79 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118142070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).