1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)urea

C26H22F4IN5O3 — CID 89347682

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

1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)urea (PubChem CID 89347682) has the molecular formula C26H22F4IN5O3 and a molecular weight of 655.39 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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)urea
• PubChem CID: 89347682
• Molecular Formula: C26H22F4IN5O3
• Molecular Weight: 655.39 g/mol
• Exact Mass: 655.07
• IUPAC Name: 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)urea
• SMILES: Cc1nnc(NC(=O)N[C@@](Cc2ccccc2)(c2cccc(OC(F)(F)C(F)F)c2)c2ccc(CI)cn2)o1
• InChI: InChI=1S/C26H22F4IN5O3/c1-16-35-36-24(38-16)33-23(37)34-25(13-17-6-3-2-4-7-17,21-11-10-18(14-31)15-32-21)19-8-5-9-20(12-19)39-26(29,30)22(27)28/h2-12,15,22H,13-14H2,1H3,(H2,33,34,36,37)/t25-/m0/s1
• InChIKey: PDXQONDCXMUVKV-VWLOTQADSA-N
• XLogP: 6.25
• TPSA: 102.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.39
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)urea (CID 89347682) is 1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)urea is Cc1nnc(NC(=O)N[C@@](Cc2ccccc2)(c2cccc(OC(F)(F)C(F)F)c2)c2ccc(CI)cn2)o1.

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

The InChIKey is PDXQONDCXMUVKV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22F4IN5O3/c1-16-35-36-24(38-16)33-23(37)34-25(13-17-6-3-2-4-7-17,21-11-10-18(14-31)15-32-21)19-8-5-9-20(12-19)39-26(29,30)22(27)28/h2-12,15,22H,13-14H2,1H3,(H2,33,34,36,37)/t25-/m0/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-(5-methyl-1,3,4-oxadiazol-2-yl)urea?

1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)urea has a molecular weight of 655.39 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methyl-1,3,4-oxadiazol-2-yl)urea is sourced from PubChem (CID 89347682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).