2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C12H20F3N3O4S — CID 53383311

IUPAC2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F
InChIInChI=1S/C12H20F3N3O4S/c1-8(2)16-10(20)11(3)6-17(23(4,21)22)5-9(19)18(11)7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyIFLKZVYUFSGTFS-UHFFFAOYSA-N
MW359.37 g/mol
LogP-0.06
Rot. Bonds4

About 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 53383311) has the molecular formula C12H20F3N3O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID53383311
Molecular FormulaC12H20F3N3O4S
Molecular Weight359.37 g/mol
Exact Mass359.11
IUPAC Name2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F
InChIInChI=1S/C12H20F3N3O4S/c1-8(2)16-10(20)11(3)6-17(23(4,21)22)5-9(19)18(11)7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyIFLKZVYUFSGTFS-UHFFFAOYSA-N
XLogP-0.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 53383311) is 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F.
What is the InChIKey of 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is IFLKZVYUFSGTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O4S/c1-8(2)16-10(20)11(3)6-17(23(4,21)22)5-9(19)18(11)7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,20).
What are the key properties of 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 359.37 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 53383311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).