2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid

C26H25Cl2F3N2O2 — CID 58986246

IUPAC2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid
SMILESCCCC(c1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(Cl)cc2Cl)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C26H25Cl2F3N2O2/c1-2-4-22(15-7-9-17(10-8-15)26(29,30)31)33-25-16(13-23(34)35)5-3-6-20(25)24(32-33)19-12-11-18(27)14-21(19)28/h7-12,14,16,22H,2-6,13H2,1H3,(H,34,35)
InChIKeyXNGMTKHPPDANPH-UHFFFAOYSA-N
MW525.40 g/mol
LogP8.16
Rot. Bonds7

About 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid

2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid (PubChem CID 58986246) has the molecular formula C26H25Cl2F3N2O2 and a molecular weight of 525.40 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid
PubChem CID58986246
Molecular FormulaC26H25Cl2F3N2O2
Molecular Weight525.40 g/mol
Exact Mass524.12
IUPAC Name2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid
SMILESCCCC(c1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(Cl)cc2Cl)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C26H25Cl2F3N2O2/c1-2-4-22(15-7-9-17(10-8-15)26(29,30)31)33-25-16(13-23(34)35)5-3-6-20(25)24(32-33)19-12-11-18(27)14-21(19)28/h7-12,14,16,22H,2-6,13H2,1H3,(H,34,35)
InChIKeyXNGMTKHPPDANPH-UHFFFAOYSA-N
XLogP8.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid (CID 58986246) is 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid is CCCC(c1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(Cl)cc2Cl)c2c1C(CC(=O)O)CCC2.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid?
The InChIKey is XNGMTKHPPDANPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O2/c1-2-4-22(15-7-9-17(10-8-15)26(29,30)31)33-25-16(13-23(34)35)5-3-6-20(25)24(32-33)19-12-11-18(27)14-21(19)28/h7-12,14,16,22H,2-6,13H2,1H3,(H,34,35).
What are the key properties of 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid?
2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid has a molecular weight of 525.40 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindazol-7-yl]acetic acid is sourced from PubChem (CID 58986246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).