(2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine

C12H19F3N4O2S — CID 138018315

IUPAC(2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C12H19F3N4O2S/c1-9-5-18(6-10(2)19(9)8-12(13,14)15)22(20,21)11-4-16-17(3)7-11/h4,7,9-10H,5-6,8H2,1-3H3/t9-,10+
InChIKeyLREIEHYTUQAULD-AOOOYVTPSA-N
MW340.37 g/mol
LogP1.07
Rot. Bonds3

About (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine

(2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine (PubChem CID 138018315) has the molecular formula C12H19F3N4O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine
PubChem CID138018315
Molecular FormulaC12H19F3N4O2S
Molecular Weight340.37 g/mol
Exact Mass340.12
IUPAC Name(2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C12H19F3N4O2S/c1-9-5-18(6-10(2)19(9)8-12(13,14)15)22(20,21)11-4-16-17(3)7-11/h4,7,9-10H,5-6,8H2,1-3H3/t9-,10+
InChIKeyLREIEHYTUQAULD-AOOOYVTPSA-N
XLogP1.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine (CID 138018315) is (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine is C[C@@H]1CN(S(=O)(=O)c2cnn(C)c2)C[C@H](C)N1CC(F)(F)F.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is LREIEHYTUQAULD-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H19F3N4O2S/c1-9-5-18(6-10(2)19(9)8-12(13,14)15)22(20,21)11-4-16-17(3)7-11/h4,7,9-10H,5-6,8H2,1-3H3/t9-,10+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine?
(2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 340.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-(1-methylpyrazol-4-yl)sulfonyl-1-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 138018315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).