(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C22H22F2N2O3 — CID 11304129

IUPAC(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H22F2N2O3/c23-19-10-17(26-13-18(14-27)29-22(26)28)11-20(24)21(19)16-6-8-25(9-7-16)12-15-4-2-1-3-5-15/h1-6,10-11,18,27H,7-9,12-14H2/t18-/m1/s1
InChIKeyNSJSZWWHLTXYLL-GOSISDBHSA-N
MW400.43 g/mol
LogP3.57
Rot. Bonds5

About (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 11304129) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID11304129
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H22F2N2O3/c23-19-10-17(26-13-18(14-27)29-22(26)28)11-20(24)21(19)16-6-8-25(9-7-16)12-15-4-2-1-3-5-15/h1-6,10-11,18,27H,7-9,12-14H2/t18-/m1/s1
InChIKeyNSJSZWWHLTXYLL-GOSISDBHSA-N
XLogP3.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

Toloxatone
CID 34521
2-Oxazolidinone, 5-hydroxymethyl-3-(m-trifluoromethylphenyl)-
CID 207130
2-Oxazolidinone, 3-(m-fluorophenyl)-5-hydroxymethyl-
CID 207133
2-Oxazolidinone, 3-(p-fluorophenyl)-5-hydroxymethyl-
CID 207134
3-(2-Fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 207135
2-Oxazolidinone, 5-hydroxymethyl-3-(p-tolyl)-
CID 207137
(R)-3-(3-Fluorophenyl)-5-(hydroxymethyl)oxazolidin-2-one
CID 11229590
(5R)-3-[4-(3-hydroxypropyl)phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10378182
(5R)-3-[4-(2-hydroxyethyl)phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 44280829
(1-methylpiperidin-3-yl) N-[2-(4-fluorophenyl)ethyl]-N-phenylcarbamate
CID 155520267
3-Phenyl-8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 155528829
(1-methylpiperidin-4-yl) N-[2-(4-fluorophenyl)ethyl]-N-phenylcarbamate
CID 155535972

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 11304129) is (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1.
What is the InChIKey of (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is NSJSZWWHLTXYLL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c23-19-10-17(26-13-18(14-27)29-22(26)28)11-20(24)21(19)16-6-8-25(9-7-16)12-15-4-2-1-3-5-15/h1-6,10-11,18,27H,7-9,12-14H2/t18-/m1/s1.
What are the key properties of (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11304129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).