2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid

C22H24F3N3O4S — CID 69070900

IUPAC2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid
SMILESCC1c2c(-c3ccc(C(F)(F)F)cn3)cccc2C(C(=O)O)(S(=O)(=O)N2CCNCC2)C1C
InChIInChI=1S/C22H24F3N3O4S/c1-13-14(2)21(20(29)30,33(31,32)28-10-8-26-9-11-28)17-5-3-4-16(19(13)17)18-7-6-15(12-27-18)22(23,24)25/h3-7,12-14,26H,8-11H2,1-2H3,(H,29,30)
InChIKeyFAUKHNFKTFKURY-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.04
Rot. Bonds4

About 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid

2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69070900) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid
PubChem CID69070900
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid
SMILESCC1c2c(-c3ccc(C(F)(F)F)cn3)cccc2C(C(=O)O)(S(=O)(=O)N2CCNCC2)C1C
InChIInChI=1S/C22H24F3N3O4S/c1-13-14(2)21(20(29)30,33(31,32)28-10-8-26-9-11-28)17-5-3-4-16(19(13)17)18-7-6-15(12-27-18)22(23,24)25/h3-7,12-14,26H,8-11H2,1-2H3,(H,29,30)
InChIKeyFAUKHNFKTFKURY-UHFFFAOYSA-N
XLogP3.04
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid with MolForge

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Related Compounds

1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindene-1-carboxylic acid
CID 69071153
2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 69070292
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 161121237
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
2,6-dimethyl-1-piperazin-1-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3-dihydroindene-2-carboxylic acid
CID 69073662
(1R)-2,2-difluoro-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]cyclopropane-1-carboxamide
CID 169175808
1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
CID 175591874
1,4-bis(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,3a-dihydro-2H-indene-1-carboxylic acid
CID 69065190
[2-methyl-6-(2-methylphenyl)phenyl]-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 67178860
1-piperazin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69064573
1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69072583
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 59007173

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid (CID 69070900) is 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid is CC1c2c(-c3ccc(C(F)(F)F)cn3)cccc2C(C(=O)O)(S(=O)(=O)N2CCNCC2)C1C.
What is the InChIKey of 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is FAUKHNFKTFKURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-13-14(2)21(20(29)30,33(31,32)28-10-8-26-9-11-28)17-5-3-4-16(19(13)17)18-7-6-15(12-27-18)22(23,24)25/h3-7,12-14,26H,8-11H2,1-2H3,(H,29,30).
What are the key properties of 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid?
2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-piperazin-1-ylsulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69070900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).