1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone

C12H19F3N2OS2 — CID 138013906

IUPAC1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone
SMILESO=C(C1CSCCS1)N1CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2OS2/c13-12(14,15)8-16-9-2-1-3-17(6-9)11(18)10-7-19-4-5-20-10/h9-10,16H,1-8H2
InChIKeySIRMUJOFCSFJQZ-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.98
Rot. Bonds3

About 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone

1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone (PubChem CID 138013906) has the molecular formula C12H19F3N2OS2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone
PubChem CID138013906
Molecular FormulaC12H19F3N2OS2
Molecular Weight328.43 g/mol
Exact Mass328.09
IUPAC Name1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone
SMILESO=C(C1CSCCS1)N1CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2OS2/c13-12(14,15)8-16-9-2-1-3-17(6-9)11(18)10-7-19-4-5-20-10/h9-10,16H,1-8H2
InChIKeySIRMUJOFCSFJQZ-UHFFFAOYSA-N
XLogP1.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone?
The IUPAC name of 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone (CID 138013906) is 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone?
The canonical SMILES for 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone is O=C(C1CSCCS1)N1CCCC(NCC(F)(F)F)C1.
What is the InChIKey of 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone?
The InChIKey is SIRMUJOFCSFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS2/c13-12(14,15)8-16-9-2-1-3-17(6-9)11(18)10-7-19-4-5-20-10/h9-10,16H,1-8H2.
What are the key properties of 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone?
1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone has a molecular weight of 328.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 138013906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).