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

C22H24F3N3O4S — CID 69072583

IUPAC1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESCC1(C)CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)(=O)C1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C22H24F3N3O4S/c1-20(2)14-27(18-8-7-16(13-26-18)22(23,24)25)11-12-28(20)33(31,32)21(19(29)30)10-9-15-5-3-4-6-17(15)21/h3-8,13H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyMKMDJBPESYCGQH-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.26
Rot. Bonds4

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

1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (PubChem CID 69072583) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
PubChem CID69072583
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
SMILESCC1(C)CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)(=O)C1(C(=O)O)CCc2ccccc21
InChIInChI=1S/C22H24F3N3O4S/c1-20(2)14-27(18-8-7-16(13-26-18)22(23,24)25)11-12-28(20)33(31,32)21(19(29)30)10-9-15-5-3-4-6-17(15)21/h3-8,13H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyMKMDJBPESYCGQH-UHFFFAOYSA-N
XLogP3.26
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69069888
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
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydroisoindole
CID 171327222
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
(1S,2R)-1-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69065891
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 9288459
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72941260
(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
CID 170873040
3,4-dihydro-1H-isoquinolin-2-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 35811782
1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44569943
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid (CID 69072583) is 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is CC1(C)CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)(=O)C1(C(=O)O)CCc2ccccc21.
What is the InChIKey of 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is MKMDJBPESYCGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-20(2)14-27(18-8-7-16(13-26-18)22(23,24)25)11-12-28(20)33(31,32)21(19(29)30)10-9-15-5-3-4-6-17(15)21/h3-8,13H,9-12,14H2,1-2H3,(H,29,30).
What are the key properties of 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid?
1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 69072583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).