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

C23H25F3N2O4S — CID 69073662

IUPAC2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)C(S(=O)(=O)N1CCNCC1)C(C)(C(=O)O)C2
InChIInChI=1S/C23H25F3N2O4S/c1-14-11-17(15-3-5-16(6-4-15)23(24,25)26)19-13-22(2,21(29)30)20(18(19)12-14)33(31,32)28-9-7-27-8-10-28/h3-6,11-12,20,27H,7-10,13H2,1-2H3,(H,29,30)
InChIKeyGHUFIKNPWUWUOA-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.60
Rot. Bonds4

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

2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 69073662) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID69073662
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)C(S(=O)(=O)N1CCNCC1)C(C)(C(=O)O)C2
InChIInChI=1S/C23H25F3N2O4S/c1-14-11-17(15-3-5-16(6-4-15)23(24,25)26)19-13-22(2,21(29)30)20(18(19)12-14)33(31,32)28-9-7-27-8-10-28/h3-6,11-12,20,27H,7-10,13H2,1-2H3,(H,29,30)
InChIKeyGHUFIKNPWUWUOA-UHFFFAOYSA-N
XLogP3.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethyl-1-piperazin-1-ylsulfonyl-1,3-dihydroindene-2-carboxylic acid
CID 69073098
1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69064573
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22435906
2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid
CID 69070900
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585532
4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585343
[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
CID 151936127
1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid
CID 69071153
N-cyclopentyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061526

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid (CID 69073662) is 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)C(S(=O)(=O)N1CCNCC1)C(C)(C(=O)O)C2.
What is the InChIKey of 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is GHUFIKNPWUWUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-14-11-17(15-3-5-16(6-4-15)23(24,25)26)19-13-22(2,21(29)30)20(18(19)12-14)33(31,32)28-9-7-27-8-10-28/h3-6,11-12,20,27H,7-10,13H2,1-2H3,(H,29,30).
What are the key properties of 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid?
2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 482.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 69073662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).