(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

C21H16ClF4N3O4 — CID 90058651

IUPAC(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@H]1O
InChIInChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1
InChIKeyGZMOOCYTZMPTMH-MEBBXXQBSA-N
MW485.82 g/mol
LogP3.81
Rot. Bonds3

About (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 90058651) has the molecular formula C21H16ClF4N3O4 and a molecular weight of 485.82 g/mol. Its IUPAC name is (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID90058651
Molecular FormulaC21H16ClF4N3O4
Molecular Weight485.82 g/mol
Exact Mass485.08
IUPAC Name(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@H]1O
InChIInChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1
InChIKeyGZMOOCYTZMPTMH-MEBBXXQBSA-N
XLogP3.81
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid with MolForge

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Related Compounds

ROR|At inhibitor 1
CID 72943563
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73293971
(3R,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058650
(3R,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 90058801
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)pyrrolidine-3-carboxylic acid
CID 73293787
(3S, 4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-methylpiperidine-4-carboxylic acid
CID 73293789
1-(1-(2-chloro-6-(trifluoromethyl)ben-zoyl)-4-fluoro-1H-indazol-3-yl)-4-methylpiperidine-4-carboxylic acid
CID 73293968
2-(1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)piperidin-4-yl)acetic acid
CID 73293972
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(dimethylcarbamoyl)-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73294343
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(hydroxymethyl)-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73294344
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-hydroxy-6-methylcyclohex-3-ene-1-carboxylic acid
CID 73386902
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-6-(2-methylmorpholine-4-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73388023

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid (CID 90058651) is (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid is O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is GZMOOCYTZMPTMH-MEBBXXQBSA-N. The full InChI is InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1.
What are the key properties of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 485.82 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 90058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).