(4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H17F6NO4 — CID 86682258

IUPAC(4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6NO4/c1-2-16(19(31)29-17(11-33-20(29)32)12-6-4-3-5-7-12)18(30)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h2-10,16-18,30H,1,11H2/t16-,17+,18+/m0/s1
InChIKeyYMEYVSDFQUIEQT-RCCFBDPRSA-N
MW473.37 g/mol
LogP5.28
Rot. Bonds5

About (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 86682258) has the molecular formula C22H17F6NO4 and a molecular weight of 473.37 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID86682258
Molecular FormulaC22H17F6NO4
Molecular Weight473.37 g/mol
Exact Mass473.11
IUPAC Name(4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC=C[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6NO4/c1-2-16(19(31)29-17(11-33-20(29)32)12-6-4-3-5-7-12)18(30)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h2-10,16-18,30H,1,11H2/t16-,17+,18+/m0/s1
InChIKeyYMEYVSDFQUIEQT-RCCFBDPRSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-{(R)-2-[(E)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propenyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289977
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10269700
(4E)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 52937316
3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 57398275
(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
(S)-3-((R)-5-(4-Fluorophenyl)-5-hydroxypentanoyl)-4-phenyloxazolidin-2-one
CID 29980403
(R)-4-benzyl-3-((S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl)oxazolidin-2-one
CID 10960394
(4S)-3-[(2R,3R)-4-Chloro-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-1-oxobutyl]-4-(phenylmethyl)-2-oxazolidinone
CID 10410073
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 72547436
(4R)-3-[(2R)-2-benzyl-3,3,3-trifluoropropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101535125
(4R)-3-[(2R)-2-cyclohexyl-3,3,3-trifluoropropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101535127

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 86682258) is (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one is C=C[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is YMEYVSDFQUIEQT-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H17F6NO4/c1-2-16(19(31)29-17(11-33-20(29)32)12-6-4-3-5-7-12)18(30)13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h2-10,16-18,30H,1,11H2/t16-,17+,18+/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 473.37 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86682258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).