1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea

C26H22F4IN3O4 — CID 88975007

About 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea

1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea (PubChem CID 88975007) has the molecular formula C26H22F4IN3O4 and a molecular weight of 643.38 g/mol. Its IUPAC name is 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea
• PubChem CID: 88975007
• Molecular Formula: C26H22F4IN3O4
• Molecular Weight: 643.38 g/mol
• Exact Mass: 643.06
• IUPAC Name: 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea
• SMILES: O=C(N[C@H]1CCOC1=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(I)cn1
• InChI: InChI=1S/C26H22F4IN3O4/c27-23(28)26(29,30)38-19-8-4-7-17(13-19)25(14-16-5-2-1-3-6-16,21-10-9-18(31)15-32-21)34-24(36)33-20-11-12-37-22(20)35/h1-10,13,15,20,23H,11-12,14H2,(H2,33,34,36)/t20-,25-/m0/s1
• InChIKey: WMYYLMDPJIQYAP-CPJSRVTESA-N
• XLogP: 5.02
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea?

The IUPAC name of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea (CID 88975007) is 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea.

What is the SMILES notation for 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea?

The canonical SMILES for 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea is O=C(N[C@H]1CCOC1=O)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(I)cn1.

What is the InChIKey of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea?

The InChIKey is WMYYLMDPJIQYAP-CPJSRVTESA-N. The full InChI is InChI=1S/C26H22F4IN3O4/c27-23(28)26(29,30)38-19-8-4-7-17(13-19)25(14-16-5-2-1-3-6-16,21-10-9-18(31)15-32-21)34-24(36)33-20-11-12-37-22(20)35/h1-10,13,15,20,23H,11-12,14H2,(H2,33,34,36)/t20-,25-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea?

1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea has a molecular weight of 643.38 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea is sourced from PubChem (CID 88975007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).