(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one

C23H22F3NO4 — CID 102223809

IUPAC(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H](CC(F)(F)F)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)14-19(20(28)12-11-16-7-3-1-4-8-16)21(29)27-18(15-31-22(27)30)13-17-9-5-2-6-10-17/h1-12,18-20,28H,13-15H2/b12-11+/t18-,19-,20+/m0/s1
InChIKeyMCUWVIRFLGURRN-MSWHILRKSA-N
MW433.43 g/mol
LogP4.22
Rot. Bonds7

About (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102223809) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID102223809
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H](CC(F)(F)F)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)14-19(20(28)12-11-16-7-3-1-4-8-16)21(29)27-18(15-31-22(27)30)13-17-9-5-2-6-10-17/h1-12,18-20,28H,13-15H2/b12-11+/t18-,19-,20+/m0/s1
InChIKeyMCUWVIRFLGURRN-MSWHILRKSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(R)-4-benzyl-3-((S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl)oxazolidin-2-one
CID 10960394
(4R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 24905501
(S)-4-benzyl-3-((S)-4,4,4-trifluoro-3-methylbutanoyl)oxazolidin-2-one
CID 57884386
(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 71475969
(4S)-4-benzyl-3-[(3R)-3-(trifluoromethyl)pentanoyl]-1,3-oxazolidin-2-one
CID 71477837
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 72547436
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 102223808
(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one
CID 102223810
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 102223812

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (CID 102223809) is (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H](CC(F)(F)F)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is MCUWVIRFLGURRN-MSWHILRKSA-N. The full InChI is InChI=1S/C23H22F3NO4/c24-23(25,26)14-19(20(28)12-11-16-7-3-1-4-8-16)21(29)27-18(15-31-22(27)30)13-17-9-5-2-6-10-17/h1-12,18-20,28H,13-15H2/b12-11+/t18-,19-,20+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 433.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-5-phenyl-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102223809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).