1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one

C18H26F2N2O2 — CID 45194009

IUPAC1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one
SMILESCC(C)(C)CNCC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C18H26F2N2O2/c1-17(2,3)11-21-12-18(24)8-5-9-22(16(18)23)10-13-6-4-7-14(19)15(13)20/h4,6-7,21,24H,5,8-12H2,1-3H3
InChIKeyROYFVKBCDYILDA-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.45
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one

1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45194009) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one
PubChem CID45194009
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one
SMILESCC(C)(C)CNCC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C18H26F2N2O2/c1-17(2,3)11-21-12-18(24)8-5-9-22(16(18)23)10-13-6-4-7-14(19)15(13)20/h4,6-7,21,24H,5,8-12H2,1-3H3
InChIKeyROYFVKBCDYILDA-UHFFFAOYSA-N
XLogP2.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one (CID 45194009) is 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one is CC(C)(C)CNCC1(O)CCCN(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is ROYFVKBCDYILDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-17(2,3)11-21-12-18(24)8-5-9-22(16(18)23)10-13-6-4-7-14(19)15(13)20/h4,6-7,21,24H,5,8-12H2,1-3H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 340.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-[(2,2-dimethylpropylamino)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45194009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).