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

C20H16F5NO3 — CID 42646468

IUPAC(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1cc(F)cc(F)c1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H16F5NO3/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/h1-5,7-9,16-17H,6,10-11H2/t16-,17-/m0/s1
InChIKeyOSFFQDBQZLXWDI-IRXDYDNUSA-N
MW413.34 g/mol
LogP4.59
Rot. Bonds5

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

(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one (PubChem CID 42646468) has the molecular formula C20H16F5NO3 and a molecular weight of 413.34 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
PubChem CID42646468
Molecular FormulaC20H16F5NO3
Molecular Weight413.34 g/mol
Exact Mass413.11
IUPAC Name(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1cc(F)cc(F)c1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H16F5NO3/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/h1-5,7-9,16-17H,6,10-11H2/t16-,17-/m0/s1
InChIKeyOSFFQDBQZLXWDI-IRXDYDNUSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one (CID 42646468) is (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one is O=C(C[C@@H](c1cc(F)cc(F)c1)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is OSFFQDBQZLXWDI-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16F5NO3/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/h1-5,7-9,16-17H,6,10-11H2/t16-,17-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 413.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 42646468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).