(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one

C21H19F3INO4 — CID 59135156

IUPAC(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C21H19F3INO4/c1-12(18(27)16-10-14(21(22,23)24)7-8-17(16)25)19(28)26-15(11-30-20(26)29)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,27H,9,11H2,1H3/t12-,15+,18+/m1/s1
InChIKeyURPURSWXKQXNKC-MRAWALMUSA-N
MW533.28 g/mol
LogP4.57
Rot. Bonds5

About (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 59135156) has the molecular formula C21H19F3INO4 and a molecular weight of 533.28 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID59135156
Molecular FormulaC21H19F3INO4
Molecular Weight533.28 g/mol
Exact Mass533.03
IUPAC Name(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C21H19F3INO4/c1-12(18(27)16-10-14(21(22,23)24)7-8-17(16)25)19(28)26-15(11-30-20(26)29)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,27H,9,11H2,1H3/t12-,15+,18+/m1/s1
InChIKeyURPURSWXKQXNKC-MRAWALMUSA-N
XLogP4.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.28
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 59135156) is (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cc(C(F)(F)F)ccc1I.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is URPURSWXKQXNKC-MRAWALMUSA-N. The full InChI is InChI=1S/C21H19F3INO4/c1-12(18(27)16-10-14(21(22,23)24)7-8-17(16)25)19(28)26-15(11-30-20(26)29)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,27H,9,11H2,1H3/t12-,15+,18+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 533.28 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).