4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid

C23H24ClF3N2O4S — CID 69073098

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)c2c(c1)C(S(=O)(=O)N1CCNCC1)C(C)(C(=O)O)C2
InChIInChI=1S/C23H24ClF3N2O4S/c1-13-9-15(14-3-4-18(19(24)11-14)23(25,26)27)17-12-22(2,21(30)31)20(16(17)10-13)34(32,33)29-7-5-28-6-8-29/h3-4,9-11,20,28H,5-8,12H2,1-2H3,(H,30,31)
InChIKeyFUHZWNYBKVFDHG-UHFFFAOYSA-N
MW516.97 g/mol
LogP4.26
Rot. Bonds4

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid

4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid (PubChem CID 69073098) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid
PubChem CID69073098
Molecular FormulaC23H24ClF3N2O4S
Molecular Weight516.97 g/mol
Exact Mass516.11
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)c2c(c1)C(S(=O)(=O)N1CCNCC1)C(C)(C(=O)O)C2
InChIInChI=1S/C23H24ClF3N2O4S/c1-13-9-15(14-3-4-18(19(24)11-14)23(25,26)27)17-12-22(2,21(30)31)20(16(17)10-13)34(32,33)29-7-5-28-6-8-29/h3-4,9-11,20,28H,5-8,12H2,1-2H3,(H,30,31)
InChIKeyFUHZWNYBKVFDHG-UHFFFAOYSA-N
XLogP4.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid (CID 69073098) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)c2c(c1)C(S(=O)(=O)N1CCNCC1)C(C)(C(=O)O)C2.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is FUHZWNYBKVFDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c1-13-9-15(14-3-4-18(19(24)11-14)23(25,26)27)17-12-22(2,21(30)31)20(16(17)10-13)34(32,33)29-7-5-28-6-8-29/h3-4,9-11,20,28H,5-8,12H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid?
4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 516.97 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 69073098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).