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

C27H25ClF5N3O2 — CID 73317428

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

1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 73317428) has the molecular formula C27H25ClF5N3O2 and a molecular weight of 553.96 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
• PubChem CID: 73317428
• Molecular Formula: C27H25ClF5N3O2
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.16
• IUPAC Name: 1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
• SMILES: O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C27H25ClF5N3O2/c28-19-10-11-23(34-16-19)26(15-17-6-2-1-3-7-17,36-25(37)35-21-8-4-5-9-21)18-12-20(29)14-22(13-18)38-27(32,33)24(30)31/h1-3,6-7,10-14,16,21,24H,4-5,8-9,15H2,(H2,35,36,37)
• InChIKey: DLEGYAJVPJEXJD-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	6.84
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)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 73317428) is 1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea.

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

The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

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

The InChIKey is DLEGYAJVPJEXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF5N3O2/c28-19-10-11-23(34-16-19)26(15-17-6-2-1-3-7-17,36-25(37)35-21-8-4-5-9-21)18-12-20(29)14-22(13-18)38-27(32,33)24(30)31/h1-3,6-7,10-14,16,21,24H,4-5,8-9,15H2,(H2,35,36,37).

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

1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 553.96 g/mol, XLogP of 6.84, 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)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 73317428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).