(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C21H24F3N3O2S — CID 141185685

IUPAC(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CCC2
InChIInChI=1S/C21H24F3N3O2S/c1-14-12-26(20-10-9-17(11-25-20)21(22,23)24)13-15(2)27(14)30(28,29)19-8-4-6-16-5-3-7-18(16)19/h4,6,8-11,14-15H,3,5,7,12-13H2,1-2H3/t14-,15+
InChIKeyRHKDHMDDZSNRSQ-GASCZTMLSA-N
MW439.50 g/mol
LogP3.88
Rot. Bonds3

About (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 141185685) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID141185685
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CCC2
InChIInChI=1S/C21H24F3N3O2S/c1-14-12-26(20-10-9-17(11-25-20)21(22,23)24)13-15(2)27(14)30(28,29)19-8-4-6-16-5-3-7-18(16)19/h4,6,8-11,14-15H,3,5,7,12-13H2,1-2H3/t14-,15+
InChIKeyRHKDHMDDZSNRSQ-GASCZTMLSA-N
XLogP3.88
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydroisoindole
CID 171327222
1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-amine;dihydrochloride
CID 91623900
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
N-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carboxamide
CID 165434491
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2-[3-(triazol-1-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine
CID 121183769
3-chloro-2-methyl-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide
CID 99874881
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 141185685) is (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1S(=O)(=O)c1cccc2c1CCC2.
What is the InChIKey of (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is RHKDHMDDZSNRSQ-GASCZTMLSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-14-12-26(20-10-9-17(11-25-20)21(22,23)24)13-15(2)27(14)30(28,29)19-8-4-6-16-5-3-7-18(16)19/h4,6,8-11,14-15H,3,5,7,12-13H2,1-2H3/t14-,15+.
What are the key properties of (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
(2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 439.50 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-(2,3-dihydro-1H-inden-4-ylsulfonyl)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 141185685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).