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

C23H25F3N2O5S — CID 67045752

IUPAC6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C23H25F3N2O5S/c1-14-12-27(17-5-7-18(8-6-17)33-23(24,25)26)13-15(2)28(14)34(31,32)19-9-3-16-4-10-20(22(29)30)21(16)11-19/h3,5-9,11,14-15,20H,4,10,12-13H2,1-2H3,(H,29,30)
InChIKeyMNGGHHBFOJTBCR-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.99
Rot. Bonds5

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

6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 67045752) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID67045752
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2
InChIInChI=1S/C23H25F3N2O5S/c1-14-12-27(17-5-7-18(8-6-17)33-23(24,25)26)13-15(2)28(14)34(31,32)19-9-3-16-4-10-20(22(29)30)21(16)11-19/h3,5-9,11,14-15,20H,4,10,12-13H2,1-2H3,(H,29,30)
InChIKeyMNGGHHBFOJTBCR-UHFFFAOYSA-N
XLogP3.99
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(difluoromethoxy)-3-methylphenyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045789
6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67046030
6-[4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045750
2-[3-[2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 68958087
2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 71198247
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71463972
[5-[(3S,5R)-4-[3-(carboxymethyl)phenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)phenyl]thallium
CID 143144519
2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 162581558
2-methyl-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58840067
1-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69071036

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 67045752) is 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1ccc2c(c1)C(C(=O)O)CC2.
What is the InChIKey of 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is MNGGHHBFOJTBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-14-12-27(17-5-7-18(8-6-17)33-23(24,25)26)13-15(2)28(14)34(31,32)19-9-3-16-4-10-20(22(29)30)21(16)11-19/h3,5-9,11,14-15,20H,4,10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 498.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 67045752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).