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

C20H22F2N2O2 — CID 45180101

IUPAC3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCc1ccccc1
InChIInChI=1S/C20H22F2N2O2/c21-17-9-4-8-16(18(17)22)13-24-11-5-10-20(26,19(24)25)14-23-12-15-6-2-1-3-7-15/h1-4,6-9,23,26H,5,10-14H2
InChIKeyQGKLTUMGWSEXQY-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.61
Rot. Bonds6

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

3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45180101) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45180101
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCc1ccccc1
InChIInChI=1S/C20H22F2N2O2/c21-17-9-4-8-16(18(17)22)13-24-11-5-10-20(26,19(24)25)14-23-12-15-6-2-1-3-7-15/h1-4,6-9,23,26H,5,10-14H2
InChIKeyQGKLTUMGWSEXQY-UHFFFAOYSA-N
XLogP2.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45180101) is 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2cccc(F)c2F)CCCC1(O)CNCc1ccccc1.
What is the InChIKey of 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is QGKLTUMGWSEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c21-17-9-4-8-16(18(17)22)13-24-11-5-10-20(26,19(24)25)14-23-12-15-6-2-1-3-7-15/h1-4,6-9,23,26H,5,10-14H2.
What are the key properties of 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 360.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45180101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).