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

C24H22ClF3N4O4 — CID 73294343

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(N3CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H22ClF3N4O4/c1-30(2)21(33)14-6-7-15-18(12-14)32(29-20(15)31-10-8-13(9-11-31)23(35)36)22(34)19-16(24(26,27)28)4-3-5-17(19)25/h3-7,12-13H,8-11H2,1-2H3,(H,35,36)
InChIKeySFNJNXONOHEHJF-UHFFFAOYSA-N
MW522.91 g/mol
LogP4.40
Rot. Bonds4

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

1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid (PubChem CID 73294343) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid
PubChem CID73294343
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(N3CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H22ClF3N4O4/c1-30(2)21(33)14-6-7-15-18(12-14)32(29-20(15)31-10-8-13(9-11-31)23(35)36)22(34)19-16(24(26,27)28)4-3-5-17(19)25/h3-7,12-13H,8-11H2,1-2H3,(H,35,36)
InChIKeySFNJNXONOHEHJF-UHFFFAOYSA-N
XLogP4.40
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293432
(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]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid (CID 73294343) is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid is CN(C)C(=O)c1ccc2c(N3CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid?
The InChIKey is SFNJNXONOHEHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-30(2)21(33)14-6-7-15-18(12-14)32(29-20(15)31-10-8-13(9-11-31)23(35)36)22(34)19-16(24(26,27)28)4-3-5-17(19)25/h3-7,12-13H,8-11H2,1-2H3,(H,35,36).
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid?
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid has a molecular weight of 522.91 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 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-(dimethylcarbamoyl)indazol-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73294343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).