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

C21H16ClF4N3O3 — CID 73293971

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C21H16ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-6-2-5-14(23)17(15)18(27-29)28-9-7-11(8-10-28)20(31)32/h1-6,11H,7-10H2,(H,31,32)
InChIKeyDEUVSXRRKCXTAG-UHFFFAOYSA-N
MW469.82 g/mol
LogP4.84
Rot. Bonds3

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

1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid (PubChem CID 73293971) has the molecular formula C21H16ClF4N3O3 and a molecular weight of 469.82 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid
PubChem CID73293971
Molecular FormulaC21H16ClF4N3O3
Molecular Weight469.82 g/mol
Exact Mass469.08
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C21H16ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-6-2-5-14(23)17(15)18(27-29)28-9-7-11(8-10-28)20(31)32/h1-6,11H,7-10H2,(H,31,32)
InChIKeyDEUVSXRRKCXTAG-UHFFFAOYSA-N
XLogP4.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ROR|At inhibitor 1
CID 72943563
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-pyrazolo[4,3-b]pyridin-3-yl)piperidine-4-carboxylic acid
CID 73294166
(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)-6-(dimethyl carbamoyl)-1H-indazol-3-yl)cyclohex-3-enecarboxylic acid
CID 73293430
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293602
(3S,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-pyrazolo[4,3-b]pyridin-3-yl)-3-methylpiperidine-4-carboxylic acid
CID 73293785
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid (CID 73293971) is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
The InChIKey is DEUVSXRRKCXTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-6-2-5-14(23)17(15)18(27-29)28-9-7-11(8-10-28)20(31)32/h1-6,11H,7-10H2,(H,31,32).
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid?
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid has a molecular weight of 469.82 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73293971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).