3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea

C22H22Cl2F5N3O3 — CID 90706567

About 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea

3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea (PubChem CID 90706567) has the molecular formula C22H22Cl2F5N3O3 and a molecular weight of 542.33 g/mol. Its IUPAC name is 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea.

Molecular Properties

• Compound Name: 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
• PubChem CID: 90706567
• Molecular Formula: C22H22Cl2F5N3O3
• Molecular Weight: 542.33 g/mol
• Exact Mass: 541.10
• IUPAC Name: 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
• SMILES: C=C(ON(CC)C(=O)NC(C)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F)C(C)(F)F
• InChI: InChI=1S/C22H22Cl2F5N3O3/c1-5-32(35-12(3)22(4,28)29)21(33)31-11(2)19-17(25)6-13(9-30-19)15-7-14(23)8-16(24)20(15)34-10-18(26)27/h6-9,11,18H,3,5,10H2,1-2,4H3,(H,31,33)
• InChIKey: FRIYRPMZWWQHBE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.33
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea?

The IUPAC name of 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea (CID 90706567) is 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea.

What is the SMILES notation for 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea?

The canonical SMILES for 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea is C=C(ON(CC)C(=O)NC(C)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F)C(C)(F)F.

What is the InChIKey of 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea?

The InChIKey is FRIYRPMZWWQHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F5N3O3/c1-5-32(35-12(3)22(4,28)29)21(33)31-11(2)19-17(25)6-13(9-30-19)15-7-14(23)8-16(24)20(15)34-10-18(26)27/h6-9,11,18H,3,5,10H2,1-2,4H3,(H,31,33).

What are the key properties of 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea?

3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea has a molecular weight of 542.33 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea is sourced from PubChem (CID 90706567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).