N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

C12H17F3N2O4S — CID 110344059

IUPACN-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O4S/c13-12(14,15)11(19)17-4-1-8(2-5-17)10(18)16-9-3-6-22(20,21)7-9/h8-9H,1-7H2,(H,16,18)
InChIKeyVJLADTMUTGTLET-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.09
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 110344059) has the molecular formula C12H17F3N2O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID110344059
Molecular FormulaC12H17F3N2O4S
Molecular Weight342.34 g/mol
Exact Mass342.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O4S/c13-12(14,15)11(19)17-4-1-8(2-5-17)10(18)16-9-3-6-22(20,21)7-9/h8-9H,1-7H2,(H,16,18)
InChIKeyVJLADTMUTGTLET-UHFFFAOYSA-N
XLogP0.09
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 110344059) is N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is VJLADTMUTGTLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4S/c13-12(14,15)11(19)17-4-1-8(2-5-17)10(18)16-9-3-6-22(20,21)7-9/h8-9H,1-7H2,(H,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 342.34 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 110344059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).