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

C22H22F2N2O3 — CID 69364741

IUPAC(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-hydroxy-4-methyl-1,3-oxazolidin-2-one
SMILESCC1[C@H](O)OC(=O)N1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H22F2N2O3/c1-14-21(27)29-22(28)26(14)17-11-18(23)20(19(24)12-17)16-7-9-25(10-8-16)13-15-5-3-2-4-6-15/h2-7,11-12,14,21,27H,8-10,13H2,1H3/t14?,21-/m1/s1
InChIKeyCCGIPLDOOJGHJQ-OKKPIIHCSA-N
MW400.43 g/mol
LogP3.92
Rot. Bonds4

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

(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-hydroxy-4-methyl-1,3-oxazolidin-2-one (PubChem CID 69364741) 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-hydroxy-4-methyl-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-hydroxy-4-methyl-1,3-oxazolidin-2-one
PubChem CID69364741
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-hydroxy-4-methyl-1,3-oxazolidin-2-one
SMILESCC1[C@H](O)OC(=O)N1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H22F2N2O3/c1-14-21(27)29-22(28)26(14)17-11-18(23)20(19(24)12-17)16-7-9-25(10-8-16)13-15-5-3-2-4-6-15/h2-7,11-12,14,21,27H,8-10,13H2,1H3/t14?,21-/m1/s1
InChIKeyCCGIPLDOOJGHJQ-OKKPIIHCSA-N
XLogP3.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-hydroxy-4-methyl-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-hydroxy-4-methyl-1,3-oxazolidin-2-one (CID 69364741) is (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-hydroxy-4-methyl-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-hydroxy-4-methyl-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-hydroxy-4-methyl-1,3-oxazolidin-2-one is CC1[C@H](O)OC(=O)N1c1cc(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-hydroxy-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is CCGIPLDOOJGHJQ-OKKPIIHCSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-14-21(27)29-22(28)26(14)17-11-18(23)20(19(24)12-17)16-7-9-25(10-8-16)13-15-5-3-2-4-6-15/h2-7,11-12,14,21,27H,8-10,13H2,1H3/t14?,21-/m1/s1.
What are the key properties of (5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-hydroxy-4-methyl-1,3-oxazolidin-2-one?
(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]-5-hydroxy-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.92, 4 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-hydroxy-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 69364741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).