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

C15H22F2N4O2 — CID 110108486

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H22F2N4O2/c1-11-18-4-7-20(11)10-14(23)21-8-12(13(22)9-21)19-5-2-15(16,17)3-6-19/h4,7,12-13,22H,2-3,5-6,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyVJXFFJQDYJWJRA-CHWSQXEVSA-N
MW328.36 g/mol
LogP0.49
Rot. Bonds3

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

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 110108486) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID110108486
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H22F2N4O2/c1-11-18-4-7-20(11)10-14(23)21-8-12(13(22)9-21)19-5-2-15(16,17)3-6-19/h4,7,12-13,22H,2-3,5-6,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyVJXFFJQDYJWJRA-CHWSQXEVSA-N
XLogP0.49
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.49
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-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 110108486) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=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-methylimidazol-1-yl)ethanone?
The InChIKey is VJXFFJQDYJWJRA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22F2N4O2/c1-11-18-4-7-20(11)10-14(23)21-8-12(13(22)9-21)19-5-2-15(16,17)3-6-19/h4,7,12-13,22H,2-3,5-6,8-10H2,1H3/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-methylimidazol-1-yl)ethanone?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 328.36 g/mol, XLogP of 0.49, 3 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-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 110108486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).