1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone

C16H24F2N4O2 — CID 110108503

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H24F2N4O2/c1-2-14-19-5-8-21(14)11-15(24)22-9-12(13(23)10-22)20-6-3-16(17,18)4-7-20/h5,8,12-13,23H,2-4,6-7,9-11H2,1H3/t12-,13-/m1/s1
InChIKeyNUFSLXQGUCRHKM-CHWSQXEVSA-N
MW342.39 g/mol
LogP0.75
Rot. Bonds4

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone (PubChem CID 110108503) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
PubChem CID110108503
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H24F2N4O2/c1-2-14-19-5-8-21(14)11-15(24)22-9-12(13(23)10-22)20-6-3-16(17,18)4-7-20/h5,8,12-13,23H,2-4,6-7,9-11H2,1H3/t12-,13-/m1/s1
InChIKeyNUFSLXQGUCRHKM-CHWSQXEVSA-N
XLogP0.75
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone (CID 110108503) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone is CCc1nccn1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The InChIKey is NUFSLXQGUCRHKM-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-2-14-19-5-8-21(14)11-15(24)22-9-12(13(23)10-22)20-6-3-16(17,18)4-7-20/h5,8,12-13,23H,2-4,6-7,9-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone has a molecular weight of 342.39 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone is sourced from PubChem (CID 110108503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).