4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid

C23H25F3N2O3S2 — CID 135160388

IUPAC4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1CN(c2ccc(SC(F)(F)F)cc2)CC(C)N1S(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C23H25F3N2O3S2/c1-14-12-27(18-6-8-19(9-7-18)32-23(24,25)26)13-15(2)28(14)33(31)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)
InChIKeyNVTCABSEXIZWGG-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.72
Rot. Bonds5

About 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid

4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 135160388) has the molecular formula C23H25F3N2O3S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID135160388
Molecular FormulaC23H25F3N2O3S2
Molecular Weight498.59 g/mol
Exact Mass498.13
IUPAC Name4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC1CN(c2ccc(SC(F)(F)F)cc2)CC(C)N1S(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C23H25F3N2O3S2/c1-14-12-27(18-6-8-19(9-7-18)32-23(24,25)26)13-15(2)28(14)33(31)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)
InChIKeyNVTCABSEXIZWGG-UHFFFAOYSA-N
XLogP4.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid (CID 135160388) is 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid is CC1CN(c2ccc(SC(F)(F)F)cc2)CC(C)N1S(=O)c1cccc2c1CC(C(=O)O)C2.
What is the InChIKey of 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is NVTCABSEXIZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S2/c1-14-12-27(18-6-8-19(9-7-18)32-23(24,25)26)13-15(2)28(14)33(31)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 135160388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).