2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid

C22H18ClF4N3O3 — CID 73293972

IUPAC2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C22H18ClF4N3O3/c23-14-4-1-3-13(22(25,26)27)18(14)21(33)30-16-6-2-5-15(24)19(16)20(28-30)29-9-7-12(8-10-29)11-17(31)32/h1-6,12H,7-11H2,(H,31,32)
InChIKeySIBDLELXBCCIIF-UHFFFAOYSA-N
MW483.85 g/mol
LogP5.23
Rot. Bonds4

About 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid

2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid (PubChem CID 73293972) has the molecular formula C22H18ClF4N3O3 and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid
PubChem CID73293972
Molecular FormulaC22H18ClF4N3O3
Molecular Weight483.85 g/mol
Exact Mass483.10
IUPAC Name2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C22H18ClF4N3O3/c23-14-4-1-3-13(22(25,26)27)18(14)21(33)30-16-6-2-5-15(24)19(16)20(28-30)29-9-7-12(8-10-29)11-17(31)32/h1-6,12H,7-11H2,(H,31,32)
InChIKeySIBDLELXBCCIIF-UHFFFAOYSA-N
XLogP5.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid (CID 73293972) is 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1.
What is the InChIKey of 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid?
The InChIKey is SIBDLELXBCCIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3/c23-14-4-1-3-13(22(25,26)27)18(14)21(33)30-16-6-2-5-15(24)19(16)20(28-30)29-9-7-12(8-10-29)11-17(31)32/h1-6,12H,7-11H2,(H,31,32).
What are the key properties of 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid?
2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid has a molecular weight of 483.85 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 73293972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).