[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

C15H19F3N2O4 — CID 128982593

IUPAC[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O4/c1-22-8-10-6-11(23-2)7-20(10)14(21)12-4-3-5-13(19-12)24-9-15(16,17)18/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyRKDJBDUBARYVEE-WDEREUQCSA-N
MW348.32 g/mol
LogP1.90
Rot. Bonds6

About [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (PubChem CID 128982593) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
PubChem CID128982593
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O4/c1-22-8-10-6-11(23-2)7-20(10)14(21)12-4-3-5-13(19-12)24-9-15(16,17)18/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyRKDJBDUBARYVEE-WDEREUQCSA-N
XLogP1.90
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The IUPAC name of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (CID 128982593) is [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)c1cccc(OCC(F)(F)F)n1.
What is the InChIKey of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The InChIKey is RKDJBDUBARYVEE-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-22-8-10-6-11(23-2)7-20(10)14(21)12-4-3-5-13(19-12)24-9-15(16,17)18/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone has a molecular weight of 348.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 128982593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).