1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

C23H24ClF3N2O4S — CID 69075207

IUPAC1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESCCC1CN(c2ccc(C(F)(F)F)c(Cl)c2)CCN1S(=O)(=O)C1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C23H24ClF3N2O4S/c1-2-16-14-28(17-7-8-19(20(24)13-17)23(25,26)27)11-12-29(16)34(32,33)22(21(30)31)10-9-15-5-3-4-6-18(15)22/h3-8,13,16H,2,9-12,14H2,1H3,(H,30,31)
InChIKeyUWXAOLQOHNDLSK-UHFFFAOYSA-N
MW516.97 g/mol
LogP4.52
Rot. Bonds5

About 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid

1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69075207) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
PubChem CID69075207
Molecular FormulaC23H24ClF3N2O4S
Molecular Weight516.97 g/mol
Exact Mass516.11
IUPAC Name1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESCCC1CN(c2ccc(C(F)(F)F)c(Cl)c2)CCN1S(=O)(=O)C1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C23H24ClF3N2O4S/c1-2-16-14-28(17-7-8-19(20(24)13-17)23(25,26)27)11-12-29(16)34(32,33)22(21(30)31)10-9-15-5-3-4-6-18(15)22/h3-8,13,16H,2,9-12,14H2,1H3,(H,30,31)
InChIKeyUWXAOLQOHNDLSK-UHFFFAOYSA-N
XLogP4.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (CID 69075207) is 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is CCC1CN(c2ccc(C(F)(F)F)c(Cl)c2)CCN1S(=O)(=O)C1(C(=O)O)CCc2ccccc21.
What is the InChIKey of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is UWXAOLQOHNDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c1-2-16-14-28(17-7-8-19(20(24)13-17)23(25,26)27)11-12-29(16)34(32,33)22(21(30)31)10-9-15-5-3-4-6-18(15)22/h3-8,13,16H,2,9-12,14H2,1H3,(H,30,31).
What are the key properties of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 516.97 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-ethylpiperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69075207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).