N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide

C12H19F3N2O3S — CID 114908870

IUPACN-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)C1CCC(C(F)(F)F)CN1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)8-3-4-10(16-6-8)11(18)17-9-2-1-5-21(19,20)7-9/h8-10,16H,1-7H2,(H,17,18)
InChIKeyUDEQIAMFPVGPIM-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.61
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide

N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide (PubChem CID 114908870) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
PubChem CID114908870
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC NameN-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)C1CCC(C(F)(F)F)CN1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)8-3-4-10(16-6-8)11(18)17-9-2-1-5-21(19,20)7-9/h8-10,16H,1-7H2,(H,17,18)
InChIKeyUDEQIAMFPVGPIM-UHFFFAOYSA-N
XLogP0.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclooctyl-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908529
N-(1,1-dioxothian-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 63922551
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 63923212
N-(1-methylcyclohexyl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908781
N-(1,1-dioxothian-3-yl)-4-methylpiperidine-2-carboxamide
CID 114424060
N-(3-ethylpentan-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908898
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908934
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 106293083
N-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908963
N-cyclohexylaziridine-2-carboxamide
CID 142164432
5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
CID 165455343

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide (CID 114908870) is N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide is O=C(NC1CCCS(=O)(=O)C1)C1CCC(C(F)(F)F)CN1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide?
The InChIKey is UDEQIAMFPVGPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)8-3-4-10(16-6-8)11(18)17-9-2-1-5-21(19,20)7-9/h8-10,16H,1-7H2,(H,17,18).
What are the key properties of N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide?
N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide is sourced from PubChem (CID 114908870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).