[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C13H16F3N3O3 — CID 128984312

IUPAC[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O3/c1-21-7-9-3-10(22-2)6-19(9)11(20)8-4-17-12(18-5-8)13(14,15)16/h4-5,9-10H,3,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyJSHUZCICTQGCJC-UWVGGRQHSA-N
MW319.28 g/mol
LogP1.37
Rot. Bonds4

About [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 128984312) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID128984312
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O3/c1-21-7-9-3-10(22-2)6-19(9)11(20)8-4-17-12(18-5-8)13(14,15)16/h4-5,9-10H,3,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyJSHUZCICTQGCJC-UWVGGRQHSA-N
XLogP1.37
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20863907
2-ethyl-5-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}pyrimidine
CID 72839890
N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-2-ethyl-5-pyrimidinecarboxamide
CID 72932270
2-ethyl-N-methyl-N-[[(2R)-oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 97190610
(4-Aminopiperidin-1-yl)-[4-(oxolan-2-ylmethylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 59625530
[4-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 124051076
[6-(Methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 128978654
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 128983130
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 128988465
[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 129351208
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 129351209
{3-[(2S)-4,4-Difluoro-2-(hydroxymethyl)tetrahydro-1H-pyrrol-1-YL]-1-azetanyl}(2-methyl-5-pyrimidinyl)methanone
CID 132434633

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 128984312) is [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is COC[C@@H]1C[C@H](OC)CN1C(=O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is JSHUZCICTQGCJC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-21-7-9-3-10(22-2)6-19(9)11(20)8-4-17-12(18-5-8)13(14,15)16/h4-5,9-10H,3,6-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 319.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 128984312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).