1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one

C20H28F2N2O3 — CID 45245093

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one
SMILESCOCC1CCN(CC2(O)CCCN(Cc3cccc(F)c3F)C2=O)CC1
InChIInChI=1S/C20H28F2N2O3/c1-27-13-15-6-10-23(11-7-15)14-20(26)8-3-9-24(19(20)25)12-16-4-2-5-17(21)18(16)22/h2,4-5,15,26H,3,6-14H2,1H3
InChIKeyCFAHGXWORDSPQR-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.18
Rot. Bonds6

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

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one (PubChem CID 45245093) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one
PubChem CID45245093
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one
SMILESCOCC1CCN(CC2(O)CCCN(Cc3cccc(F)c3F)C2=O)CC1
InChIInChI=1S/C20H28F2N2O3/c1-27-13-15-6-10-23(11-7-15)14-20(26)8-3-9-24(19(20)25)12-16-4-2-5-17(21)18(16)22/h2,4-5,15,26H,3,6-14H2,1H3
InChIKeyCFAHGXWORDSPQR-UHFFFAOYSA-N
XLogP2.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one (CID 45245093) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one is COCC1CCN(CC2(O)CCCN(Cc3cccc(F)c3F)C2=O)CC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one?
The InChIKey is CFAHGXWORDSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-27-13-15-6-10-23(11-7-15)14-20(26)8-3-9-24(19(20)25)12-16-4-2-5-17(21)18(16)22/h2,4-5,15,26H,3,6-14H2,1H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one has a molecular weight of 382.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 45245093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).