[1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone

C13H23F2N3O — CID 163364890

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CNCCN1C(=O)C1CCN(CC(F)F)CC1
InChIInChI=1S/C13H23F2N3O/c1-10-8-16-4-7-18(10)13(19)11-2-5-17(6-3-11)9-12(14)15/h10-12,16H,2-9H2,1H3/t10-/m1/s1
InChIKeyCDAFCNHNQXMNHI-SNVBAGLBSA-N
MW275.34 g/mol
LogP0.78
Rot. Bonds3

About [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone

[1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 163364890) has the molecular formula C13H23F2N3O and a molecular weight of 275.34 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID163364890
Molecular FormulaC13H23F2N3O
Molecular Weight275.34 g/mol
Exact Mass275.18
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CNCCN1C(=O)C1CCN(CC(F)F)CC1
InChIInChI=1S/C13H23F2N3O/c1-10-8-16-4-7-18(10)13(19)11-2-5-17(6-3-11)9-12(14)15/h10-12,16H,2-9H2,1H3/t10-/m1/s1
InChIKeyCDAFCNHNQXMNHI-SNVBAGLBSA-N
XLogP0.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (CID 163364890) is [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is C[C@@H]1CNCCN1C(=O)C1CCN(CC(F)F)CC1.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is CDAFCNHNQXMNHI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23F2N3O/c1-10-8-16-4-7-18(10)13(19)11-2-5-17(6-3-11)9-12(14)15/h10-12,16H,2-9H2,1H3/t10-/m1/s1.
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
[1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone has a molecular weight of 275.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)piperidin-4-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 163364890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).