(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one

C12H19FN4O2 — CID 129256187

IUPAC(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
SMILESCC(C)(C)O[C@H]1CC(=O)N(Cc2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-9-4-11(18)17(5-8(9)13)6-10-14-7-15-16-10/h7-9H,4-6H2,1-3H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyQLSIAJKJNDTLLB-BDAKNGLRSA-N
MW270.31 g/mol
LogP1.06
Rot. Bonds3

About (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one

(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one (PubChem CID 129256187) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
PubChem CID129256187
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
SMILESCC(C)(C)O[C@H]1CC(=O)N(Cc2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-9-4-11(18)17(5-8(9)13)6-10-14-7-15-16-10/h7-9H,4-6H2,1-3H3,(H,14,15,16)/t8-,9+/m1/s1
InChIKeyQLSIAJKJNDTLLB-BDAKNGLRSA-N
XLogP1.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
The IUPAC name of (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one (CID 129256187) is (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one.
What is the SMILES notation for (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
The canonical SMILES for (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one is CC(C)(C)O[C@H]1CC(=O)N(Cc2ncn[nH]2)C[C@H]1F.
What is the InChIKey of (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
The InChIKey is QLSIAJKJNDTLLB-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-12(2,3)19-9-4-11(18)17(5-8(9)13)6-10-14-7-15-16-10/h7-9H,4-6H2,1-3H3,(H,14,15,16)/t8-,9+/m1/s1.
What are the key properties of (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one has a molecular weight of 270.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one is sourced from PubChem (CID 129256187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).