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

C20H28F2N2O2 — CID 45200407

IUPAC3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCN(CC1(O)CCCN(Cc2cccc(F)c2F)C1=O)C1CCCCC1
InChIInChI=1S/C20H28F2N2O2/c1-23(16-8-3-2-4-9-16)14-20(26)11-6-12-24(19(20)25)13-15-7-5-10-17(21)18(15)22/h5,7,10,16,26H,2-4,6,8-9,11-14H2,1H3
InChIKeyIMXPUZGLKKJEPI-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.08
Rot. Bonds5

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

3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45200407) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45200407
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCN(CC1(O)CCCN(Cc2cccc(F)c2F)C1=O)C1CCCCC1
InChIInChI=1S/C20H28F2N2O2/c1-23(16-8-3-2-4-9-16)14-20(26)11-6-12-24(19(20)25)13-15-7-5-10-17(21)18(15)22/h5,7,10,16,26H,2-4,6,8-9,11-14H2,1H3
InChIKeyIMXPUZGLKKJEPI-UHFFFAOYSA-N
XLogP3.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45200407) is 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is CN(CC1(O)CCCN(Cc2cccc(F)c2F)C1=O)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is IMXPUZGLKKJEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-23(16-8-3-2-4-9-16)14-20(26)11-6-12-24(19(20)25)13-15-7-5-10-17(21)18(15)22/h5,7,10,16,26H,2-4,6,8-9,11-14H2,1H3.
What are the key properties of 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 366.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(methyl)amino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45200407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).