2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride

C19H33ClF2N4O2 — CID 120954744

IUPAC2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCN(C)C1CCN(C(=O)CC2CCN(C(=O)C3CC(F)(F)CN3)CC2)CC1.Cl
InChIInChI=1S/C19H32F2N4O2.ClH/c1-23(2)15-5-9-24(10-6-15)17(26)11-14-3-7-25(8-4-14)18(27)16-12-19(20,21)13-22-16;/h14-16,22H,3-13H2,1-2H3;1H
InChIKeyOYOCBLXGINQMKK-UHFFFAOYSA-N
MW422.95 g/mol
LogP1.59
Rot. Bonds4

About 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride

2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120954744) has the molecular formula C19H33ClF2N4O2 and a molecular weight of 422.95 g/mol. Its IUPAC name is 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride
PubChem CID120954744
Molecular FormulaC19H33ClF2N4O2
Molecular Weight422.95 g/mol
Exact Mass422.23
IUPAC Name2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCN(C)C1CCN(C(=O)CC2CCN(C(=O)C3CC(F)(F)CN3)CC2)CC1.Cl
InChIInChI=1S/C19H32F2N4O2.ClH/c1-23(2)15-5-9-24(10-6-15)17(26)11-14-3-7-25(8-4-14)18(27)16-12-19(20,21)13-22-16;/h14-16,22H,3-13H2,1-2H3;1H
InChIKeyOYOCBLXGINQMKK-UHFFFAOYSA-N
XLogP1.59
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride (CID 120954744) is 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride is CN(C)C1CCN(C(=O)CC2CCN(C(=O)C3CC(F)(F)CN3)CC2)CC1.Cl.
What is the InChIKey of 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is OYOCBLXGINQMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N4O2.ClH/c1-23(2)15-5-9-24(10-6-15)17(26)11-14-3-7-25(8-4-14)18(27)16-12-19(20,21)13-22-16;/h14-16,22H,3-13H2,1-2H3;1H.
What are the key properties of 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride?
2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 422.95 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120954744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).