(4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

C20H14F5NO3 — CID 25204745

IUPAC(4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C(\c1cc(F)cc(F)c1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H14F5NO3/c21-14-7-13(8-15(22)9-14)17(20(23,24)25)10-18(27)26-16(11-29-19(26)28)6-12-4-2-1-3-5-12/h1-5,7-10,16H,6,11H2/b17-10+/t16-/m0/s1
InChIKeyGRCOBZMLUABWBK-KFXAOSDLSA-N
MW411.33 g/mol
LogP4.50
Rot. Bonds4

About (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 25204745) has the molecular formula C20H14F5NO3 and a molecular weight of 411.33 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID25204745
Molecular FormulaC20H14F5NO3
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name(4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C(\c1cc(F)cc(F)c1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H14F5NO3/c21-14-7-13(8-15(22)9-14)17(20(23,24)25)10-18(27)26-16(11-29-19(26)28)6-12-4-2-1-3-5-12/h1-5,7-10,16H,6,11H2/b17-10+/t16-/m0/s1
InChIKeyGRCOBZMLUABWBK-KFXAOSDLSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (CID 25204745) is (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C(\c1cc(F)cc(F)c1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is GRCOBZMLUABWBK-KFXAOSDLSA-N. The full InChI is InChI=1S/C20H14F5NO3/c21-14-7-13(8-15(22)9-14)17(20(23,24)25)10-18(27)26-16(11-29-19(26)28)6-12-4-2-1-3-5-12/h1-5,7-10,16H,6,11H2/b17-10+/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 411.33 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-3-(3,5-difluorophenyl)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25204745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).