1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one

C17H22F2N2O2 — CID 45243634

IUPAC1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
SMILESC=C(C)CNCC1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)6-3-7-21(16(17)22)10-13-4-5-14(18)15(19)8-13/h4-5,8,20,23H,1,3,6-7,9-11H2,2H3
InChIKeyKYWMJZIBSHIBJJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.98
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one

1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one (PubChem CID 45243634) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
PubChem CID45243634
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
SMILESC=C(C)CNCC1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)6-3-7-21(16(17)22)10-13-4-5-14(18)15(19)8-13/h4-5,8,20,23H,1,3,6-7,9-11H2,2H3
InChIKeyKYWMJZIBSHIBJJ-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-benzyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 54733174
N-[(4-fluorophenyl)methyl]-2-hydroxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
CID 54733182
N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24817290
N-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-1-[2-(1-piperidyl)ethyl]-2H-pyrrole-3-carboxamide
CID 54733179
1-(cyclohexylmethyl)-N-(3,4-difluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24790142
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
(2R)-1-(4-benzylpiperazin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10805348
3-{[Benzyl(methyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone
CID 45168211

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one (CID 45243634) is 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one is C=C(C)CNCC1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
The InChIKey is KYWMJZIBSHIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)6-3-7-21(16(17)22)10-13-4-5-14(18)15(19)8-13/h4-5,8,20,23H,1,3,6-7,9-11H2,2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one has a molecular weight of 324.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one is sourced from PubChem (CID 45243634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).