1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C13H16F3N3O — CID 125010972

IUPAC1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O/c1-8-7-10(13(14,15)16)18-11(17-8)12(3)5-4-6-19(12)9(2)20/h7H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyVMWVTXJKMQIKFL-LBPRGKRZSA-N
MW287.28 g/mol
LogP2.66
Rot. Bonds1

About 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125010972) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID125010972
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O/c1-8-7-10(13(14,15)16)18-11(17-8)12(3)5-4-6-19(12)9(2)20/h7H,4-6H2,1-3H3/t12-/m0/s1
InChIKeyVMWVTXJKMQIKFL-LBPRGKRZSA-N
XLogP2.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 125010972) is 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@]1(C)c1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VMWVTXJKMQIKFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-8-7-10(13(14,15)16)18-11(17-8)12(3)5-4-6-19(12)9(2)20/h7H,4-6H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 287.28 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125010972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).