(2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one

C12H14F3N3O2 — CID 164641655

IUPAC(2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one
SMILESCOc1cc(C(F)(F)F)nc(N2CCCC(=O)[C@@H]2C)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-8(19)4-3-5-18(7)11-16-9(12(13,14)15)6-10(17-11)20-2/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyJUSUTPDRUINSEP-ZETCQYMHSA-N
MW289.26 g/mol
LogP2.06
Rot. Bonds2

About (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one

(2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one (PubChem CID 164641655) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one.

Molecular Properties

Compound Name(2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one
PubChem CID164641655
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name(2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one
SMILESCOc1cc(C(F)(F)F)nc(N2CCCC(=O)[C@@H]2C)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-8(19)4-3-5-18(7)11-16-9(12(13,14)15)6-10(17-11)20-2/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyJUSUTPDRUINSEP-ZETCQYMHSA-N
XLogP2.06
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one?
The IUPAC name of (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one (CID 164641655) is (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one.
What is the SMILES notation for (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one?
The canonical SMILES for (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one is COc1cc(C(F)(F)F)nc(N2CCCC(=O)[C@@H]2C)n1.
What is the InChIKey of (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one?
The InChIKey is JUSUTPDRUINSEP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7-8(19)4-3-5-18(7)11-16-9(12(13,14)15)6-10(17-11)20-2/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one?
(2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one has a molecular weight of 289.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-2-methylpiperidin-3-one is sourced from PubChem (CID 164641655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).