3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C12H22F3N3O2S — CID 84592003

IUPAC3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCC(C)S(C)=O)CCN1CC(F)(F)F
InChIInChI=1S/C12H22F3N3O2S/c1-9-7-17(4-5-18(9)8-12(13,14)15)11(19)16-6-10(2)21(3)20/h9-10H,4-8H2,1-3H3,(H,16,19)
InChIKeyKSVWQCIKRXFBNF-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.03
Rot. Bonds4

About 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 84592003) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID84592003
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCC(C)S(C)=O)CCN1CC(F)(F)F
InChIInChI=1S/C12H22F3N3O2S/c1-9-7-17(4-5-18(9)8-12(13,14)15)11(19)16-6-10(2)21(3)20/h9-10H,4-8H2,1-3H3,(H,16,19)
InChIKeyKSVWQCIKRXFBNF-UHFFFAOYSA-N
XLogP1.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 84592003) is 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)NCC(C)S(C)=O)CCN1CC(F)(F)F.
What is the InChIKey of 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is KSVWQCIKRXFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c1-9-7-17(4-5-18(9)8-12(13,14)15)11(19)16-6-10(2)21(3)20/h9-10H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 329.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 84592003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).