2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C18H26F2N2O — CID 95786002

IUPAC2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CN(Cc1ccccc1)CC(F)F
InChIInChI=1S/C18H26F2N2O/c1-14-7-6-8-15(2)22(14)18(23)13-21(12-17(19)20)11-16-9-4-3-5-10-16/h3-5,9-10,14-15,17H,6-8,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyKVBJSXZBRISBGO-GJZGRUSLSA-N
MW324.41 g/mol
LogP3.54
Rot. Bonds6

About 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 95786002) has the molecular formula C18H26F2N2O and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID95786002
Molecular FormulaC18H26F2N2O
Molecular Weight324.41 g/mol
Exact Mass324.20
IUPAC Name2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CN(Cc1ccccc1)CC(F)F
InChIInChI=1S/C18H26F2N2O/c1-14-7-6-8-15(2)22(14)18(23)13-21(12-17(19)20)11-16-9-4-3-5-10-16/h3-5,9-10,14-15,17H,6-8,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyKVBJSXZBRISBGO-GJZGRUSLSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 107485259
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 40599711
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 7870382
1-(4-aminopiperidin-1-yl)-2-(dibenzylamino)ethanone
CID 119374335
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
2-[[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79283995
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 124867040
1-(2,6-dimethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399740

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 95786002) is 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)CN(Cc1ccccc1)CC(F)F.
What is the InChIKey of 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is KVBJSXZBRISBGO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26F2N2O/c1-14-7-6-8-15(2)22(14)18(23)13-21(12-17(19)20)11-16-9-4-3-5-10-16/h3-5,9-10,14-15,17H,6-8,11-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 324.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2,2-difluoroethyl)amino]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95786002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).