(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one

C14H14F2N4O2S — CID 124591852

IUPAC(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one
SMILESO=C1[C@H](Sc2cn[nH]n2)CCCN1c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O2S/c15-14(16)22-10-5-3-9(4-6-10)20-7-1-2-11(13(20)21)23-12-8-17-19-18-12/h3-6,8,11,14H,1-2,7H2,(H,17,18,19)/t11-/m1/s1
InChIKeyXEWHLUPZQHWCPP-LLVKDONJSA-N
MW340.36 g/mol
LogP2.69
Rot. Bonds5

About (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one

(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one (PubChem CID 124591852) has the molecular formula C14H14F2N4O2S and a molecular weight of 340.36 g/mol. Its IUPAC name is (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one
PubChem CID124591852
Molecular FormulaC14H14F2N4O2S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one
SMILESO=C1[C@H](Sc2cn[nH]n2)CCCN1c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O2S/c15-14(16)22-10-5-3-9(4-6-10)20-7-1-2-11(13(20)21)23-12-8-17-19-18-12/h3-6,8,11,14H,1-2,7H2,(H,17,18,19)/t11-/m1/s1
InChIKeyXEWHLUPZQHWCPP-LLVKDONJSA-N
XLogP2.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one?
The IUPAC name of (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one (CID 124591852) is (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one.
What is the SMILES notation for (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one?
The canonical SMILES for (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one is O=C1[C@H](Sc2cn[nH]n2)CCCN1c1ccc(OC(F)F)cc1.
What is the InChIKey of (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one?
The InChIKey is XEWHLUPZQHWCPP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14F2N4O2S/c15-14(16)22-10-5-3-9(4-6-10)20-7-1-2-11(13(20)21)23-12-8-17-19-18-12/h3-6,8,11,14H,1-2,7H2,(H,17,18,19)/t11-/m1/s1.
What are the key properties of (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one?
(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one has a molecular weight of 340.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one is sourced from PubChem (CID 124591852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).