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

C22H19ClF3N3O4 — CID 73294344

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(CO)ccc23)CC1
InChIInChI=1S/C22H19ClF3N3O4/c23-16-3-1-2-15(22(24,25)26)18(16)20(31)29-17-10-12(11-30)4-5-14(17)19(27-29)28-8-6-13(7-9-28)21(32)33/h1-5,10,13,30H,6-9,11H2,(H,32,33)
InChIKeyOKOJQLRHIVELON-UHFFFAOYSA-N
MW481.86 g/mol
LogP4.19
Rot. Bonds4

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

1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid (PubChem CID 73294344) has the molecular formula C22H19ClF3N3O4 and a molecular weight of 481.86 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid
PubChem CID73294344
Molecular FormulaC22H19ClF3N3O4
Molecular Weight481.86 g/mol
Exact Mass481.10
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(CO)ccc23)CC1
InChIInChI=1S/C22H19ClF3N3O4/c23-16-3-1-2-15(22(24,25)26)18(16)20(31)29-17-10-12(11-30)4-5-14(17)19(27-29)28-8-6-13(7-9-28)21(32)33/h1-5,10,13,30H,6-9,11H2,(H,32,33)
InChIKeyOKOJQLRHIVELON-UHFFFAOYSA-N
XLogP4.19
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

ROR|At inhibitor 1
CID 72943563
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73293971
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
(3R,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058650
(3S,4R)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058651
(3R,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 90058801
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
US10196354, Example 9A
CID 68350545
US10196354, Example 2C
CID 72943444

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid (CID 73294344) is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(CO)ccc23)CC1.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid?
The InChIKey is OKOJQLRHIVELON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4/c23-16-3-1-2-15(22(24,25)26)18(16)20(31)29-17-10-12(11-30)4-5-14(17)19(27-29)28-8-6-13(7-9-28)21(32)33/h1-5,10,13,30H,6-9,11H2,(H,32,33).
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid?
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid has a molecular weight of 481.86 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)indazol-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73294344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).