N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide

C12H19F3N2O3S — CID 95296975

IUPACN-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)6-11(18)16-9-7-21(19,20)8-10(9)17-4-2-1-3-5-17/h9-10H,1-8H2,(H,16,18)/t9-,10-/m1/s1
InChIKeyHBPJSGPTPKSPSE-NXEZZACHSA-N
MW328.36 g/mol
LogP0.71
Rot. Bonds3

About N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide

N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 95296975) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide
PubChem CID95296975
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC NameN-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)6-11(18)16-9-7-21(19,20)8-10(9)17-4-2-1-3-5-17/h9-10H,1-8H2,(H,16,18)/t9-,10-/m1/s1
InChIKeyHBPJSGPTPKSPSE-NXEZZACHSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide (CID 95296975) is N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1.
What is the InChIKey of N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is HBPJSGPTPKSPSE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)6-11(18)16-9-7-21(19,20)8-10(9)17-4-2-1-3-5-17/h9-10H,1-8H2,(H,16,18)/t9-,10-/m1/s1.
What are the key properties of N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide?
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 328.36 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 95296975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).