(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one

C12H19F3N2OS — CID 97104581

IUPAC(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@H](NC2CCSCC2)CCCN1CC(F)(F)F
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-17-5-1-2-10(11(17)18)16-9-3-6-19-7-4-9/h9-10,16H,1-8H2/t10-/m1/s1
InChIKeyVKZYBFPMQSOPDC-SNVBAGLBSA-N
MW296.36 g/mol
LogP2.02
Rot. Bonds3

About (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97104581) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97104581
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@H](NC2CCSCC2)CCCN1CC(F)(F)F
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-17-5-1-2-10(11(17)18)16-9-3-6-19-7-4-9/h9-10,16H,1-8H2/t10-/m1/s1
InChIKeyVKZYBFPMQSOPDC-SNVBAGLBSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97104581) is (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1[C@H](NC2CCSCC2)CCCN1CC(F)(F)F.
What is the InChIKey of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is VKZYBFPMQSOPDC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)8-17-5-1-2-10(11(17)18)16-9-3-6-19-7-4-9/h9-10,16H,1-8H2/t10-/m1/s1.
What are the key properties of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 296.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97104581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).