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

C27H23F3INO4 — CID 66716955

IUPAC(4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)[C@H](O)c1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C27H23F3INO4/c28-27(29,30)19-11-12-23(31)21(15-19)24(33)22(14-18-9-5-2-6-10-18)25(34)32-20(16-36-26(32)35)13-17-7-3-1-4-8-17/h1-12,15,20,22,24,33H,13-14,16H2/t20-,22+,24+/m0/s1
InChIKeyADWUYEWZTPSJOA-BGWNEDDSSA-N
MW609.38 g/mol
LogP5.79
Rot. Bonds7

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

(4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 66716955) has the molecular formula C27H23F3INO4 and a molecular weight of 609.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID66716955
Molecular FormulaC27H23F3INO4
Molecular Weight609.38 g/mol
Exact Mass609.06
IUPAC Name(4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)[C@H](O)c1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C27H23F3INO4/c28-27(29,30)19-11-12-23(31)21(15-19)24(33)22(14-18-9-5-2-6-10-18)25(34)32-20(16-36-26(32)35)13-17-7-3-1-4-8-17/h1-12,15,20,22,24,33H,13-14,16H2/t20-,22+,24+/m0/s1
InChIKeyADWUYEWZTPSJOA-BGWNEDDSSA-N
XLogP5.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 10960394
CID 10960394
CID 72547436
CID 72547436
CID 102046797
CID 102046797
CID 102223808
CID 102223808
CID 102223809
CID 102223809
CID 102223810
CID 102223810
CID 139039336
CID 139039336
CID 176430323
CID 176430323
CID 10731230
CID 10731230
CID 15349603
CID 15349603
CID 67113561
CID 67113561
CID 11523288
CID 11523288

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one (CID 66716955) is (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)[C@H](O)c1cc(C(F)(F)F)ccc1I.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is ADWUYEWZTPSJOA-BGWNEDDSSA-N. The full InChI is InChI=1S/C27H23F3INO4/c28-27(29,30)19-11-12-23(31)21(15-19)24(33)22(14-18-9-5-2-6-10-18)25(34)32-20(16-36-26(32)35)13-17-7-3-1-4-8-17/h1-12,15,20,22,24,33H,13-14,16H2/t20-,22+,24+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 609.38 g/mol, XLogP of 5.79, 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-[(2R,3S)-2-benzyl-3-hydroxy-3-[2-iodo-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66716955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).