1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one

C17H22F2N2O2 — CID 45228259

IUPAC1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(CC2CC2)CCCC1(O)CNCc1cc(F)cc(F)c1
InChIInChI=1S/C17H22F2N2O2/c18-14-6-13(7-15(19)8-14)9-20-11-17(23)4-1-5-21(16(17)22)10-12-2-3-12/h6-8,12,20,23H,1-5,9-11H2
InChIKeyMLLXVOWTYXCNBT-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.82
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one

1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one (PubChem CID 45228259) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
PubChem CID45228259
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(CC2CC2)CCCC1(O)CNCc1cc(F)cc(F)c1
InChIInChI=1S/C17H22F2N2O2/c18-14-6-13(7-15(19)8-14)9-20-11-17(23)4-1-5-21(16(17)22)10-12-2-3-12/h6-8,12,20,23H,1-5,9-11H2
InChIKeyMLLXVOWTYXCNBT-UHFFFAOYSA-N
XLogP1.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-(2,3-difluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24793923
1-[(2-fluorophenyl)methyl]-N-[(1-hydroxycyclohexyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24791484
3-{[(2,2-Dimethylpropyl)amino]methyl}-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone
CID 45223099
1-cyclopropyl-N-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24818881
N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24817290
1-(2,3-Difluorobenzyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxy-2-piperidinone
CID 45194009
3-[(Cyclopentylamino)methyl]-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone
CID 45248885
1-(2,3-Difluorobenzyl)-3-{[(3-fluorobenzyl)amino]methyl}-3-hydroxy-2-piperidinone
CID 45227864
3-{[Benzyl(methyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone
CID 45168211
3-[(Benzylamino)methyl]-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone
CID 45180101
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone
CID 45181479
1-(2,3-Difluorobenzyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone
CID 45188113

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one (CID 45228259) is 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one is O=C1N(CC2CC2)CCCC1(O)CNCc1cc(F)cc(F)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The InChIKey is MLLXVOWTYXCNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c18-14-6-13(7-15(19)8-14)9-20-11-17(23)4-1-5-21(16(17)22)10-12-2-3-12/h6-8,12,20,23H,1-5,9-11H2.
What are the key properties of 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one?
1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one has a molecular weight of 324.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[[(3,5-difluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45228259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).