1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea

C26H23F4IN4O4 — CID 89347631

About 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea

1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea (PubChem CID 89347631) has the molecular formula C26H23F4IN4O4 and a molecular weight of 658.39 g/mol. Its IUPAC name is 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea
• PubChem CID: 89347631
• Molecular Formula: C26H23F4IN4O4
• Molecular Weight: 658.39 g/mol
• Exact Mass: 658.07
• IUPAC Name: 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea
• SMILES: O=C(N[C@@H]1CONC1=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1
• InChI: InChI=1S/C26H23F4IN4O4/c27-23(28)26(29,30)39-19-8-4-7-18(11-19)25(12-16-5-2-1-3-6-16,21-10-9-17(13-31)14-32-21)34-24(37)33-20-15-38-35-22(20)36/h1-11,14,20,23H,12-13,15H2,(H,35,36)(H2,33,34,37)/t20-,25+/m1/s1
• InChIKey: KYHXQDYAYLNYNY-NLFFAJNJSA-N
• XLogP: 4.47
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.39
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea?

The IUPAC name of 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea (CID 89347631) is 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea.

What is the SMILES notation for 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea?

The canonical SMILES for 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea is O=C(N[C@@H]1CONC1=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(CI)cn1.

What is the InChIKey of 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea?

The InChIKey is KYHXQDYAYLNYNY-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H23F4IN4O4/c27-23(28)26(29,30)39-19-8-4-7-18(11-19)25(12-16-5-2-1-3-6-16,21-10-9-17(13-31)14-32-21)34-24(37)33-20-15-38-35-22(20)36/h1-11,14,20,23H,12-13,15H2,(H,35,36)(H2,33,34,37)/t20-,25+/m1/s1.

What are the key properties of 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea?

1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea has a molecular weight of 658.39 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(4R)-3-oxo-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 89347631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).