1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea

C26H26ClF2N3O2 — CID 58921131

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 58921131) has the molecular formula C26H26ClF2N3O2 and a molecular weight of 485.96 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
• PubChem CID: 58921131
• Molecular Formula: C26H26ClF2N3O2
• Molecular Weight: 485.96 g/mol
• Exact Mass: 485.17
• IUPAC Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
• SMILES: O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H26ClF2N3O2/c27-20-13-14-23(30-17-20)26(16-18-7-2-1-3-8-18,32-25(33)31-21-10-4-5-11-21)19-9-6-12-22(15-19)34-24(28)29/h1-3,6-9,12-15,17,21,24H,4-5,10-11,16H2,(H2,31,32,33)/t26-/m1/s1
• InChIKey: ILLAOQQFIHARSJ-AREMUKBSSA-N
• XLogP: 6.06
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.96
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 58921131) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea.

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

The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea is O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1.

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

The InChIKey is ILLAOQQFIHARSJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26ClF2N3O2/c27-20-13-14-23(30-17-20)26(16-18-7-2-1-3-8-18,32-25(33)31-21-10-4-5-11-21)19-9-6-12-22(15-19)34-24(28)29/h1-3,6-9,12-15,17,21,24H,4-5,10-11,16H2,(H2,31,32,33)/t26-/m1/s1.

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

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 485.96 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 58921131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).