(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one

C25H20F3NO4 — CID 58697526

IUPAC(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H](c1ccc(F)cc1)[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C25H20F3NO4/c26-18-9-6-16(7-10-18)22(23(30)17-8-11-20(27)21(28)13-17)24(31)29-19(14-33-25(29)32)12-15-4-2-1-3-5-15/h1-11,13,19,22-23,30H,12,14H2/t19-,22-,23+/m1/s1
InChIKeyMVXKIFXOFWFKDU-PTUXOGIPSA-N
MW455.43 g/mol
LogP4.51
Rot. Bonds6

About (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one (PubChem CID 58697526) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
PubChem CID58697526
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H](c1ccc(F)cc1)[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C25H20F3NO4/c26-18-9-6-16(7-10-18)22(23(30)17-8-11-20(27)21(28)13-17)24(31)29-19(14-33-25(29)32)12-15-4-2-1-3-5-15/h1-11,13,19,22-23,30H,12,14H2/t19-,22-,23+/m1/s1
InChIKeyMVXKIFXOFWFKDU-PTUXOGIPSA-N
XLogP4.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one (CID 58697526) is (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one is O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H](c1ccc(F)cc1)[C@@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MVXKIFXOFWFKDU-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H20F3NO4/c26-18-9-6-16(7-10-18)22(23(30)17-8-11-20(27)21(28)13-17)24(31)29-19(14-33-25(29)32)12-15-4-2-1-3-5-15/h1-11,13,19,22-23,30H,12,14H2/t19-,22-,23+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 455.43 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58697526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).