1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea

C27H26ClF4N3O2 — CID 58920821

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58920821) has the molecular formula C27H26ClF4N3O2 and a molecular weight of 535.97 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
• PubChem CID: 58920821
• Molecular Formula: C27H26ClF4N3O2
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.16
• IUPAC Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
• SMILES: O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C27H26ClF4N3O2/c28-20-13-14-23(33-17-20)26(16-18-7-2-1-3-8-18,35-25(36)34-21-10-4-5-11-21)19-9-6-12-22(15-19)37-27(31,32)24(29)30/h1-3,6-9,12-15,17,21,24H,4-5,10-11,16H2,(H2,34,35,36)
• InChIKey: PCDFFALJFNFSEX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea?

The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea (CID 58920821) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea?

The InChIKey is PCDFFALJFNFSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N3O2/c28-20-13-14-23(33-17-20)26(16-18-7-2-1-3-8-18,35-25(36)34-21-10-4-5-11-21)19-9-6-12-22(15-19)37-27(31,32)24(29)30/h1-3,6-9,12-15,17,21,24H,4-5,10-11,16H2,(H2,34,35,36).

What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea?

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 535.97 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).