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

C25H21ClF3N3O4 — CID 73293430

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C25H21ClF3N3O4/c1-31(2)22(33)15-10-11-16-19(12-15)32(30-21(16)13-6-8-14(9-7-13)24(35)36)23(34)20-17(25(27,28)29)4-3-5-18(20)26/h3-6,10-12,14H,7-9H2,1-2H3,(H,35,36)
InChIKeyYGFLUSDKSFGRBP-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.37
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73293430) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID73293430
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C25H21ClF3N3O4/c1-31(2)22(33)15-10-11-16-19(12-15)32(30-21(16)13-6-8-14(9-7-13)24(35)36)23(34)20-17(25(27,28)29)4-3-5-18(20)26/h3-6,10-12,14H,7-9H2,1-2H3,(H,35,36)
InChIKeyYGFLUSDKSFGRBP-UHFFFAOYSA-N
XLogP5.37
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73293430) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CN(C)C(=O)c1ccc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YGFLUSDKSFGRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-31(2)22(33)15-10-11-16-19(12-15)32(30-21(16)13-6-8-14(9-7-13)24(35)36)23(34)20-17(25(27,28)29)4-3-5-18(20)26/h3-6,10-12,14H,7-9H2,1-2H3,(H,35,36).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 519.91 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73293430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).