1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea

C29H26F8N2O3 — CID 59458372

About 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea

1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 59458372) has the molecular formula C29H26F8N2O3 and a molecular weight of 602.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
• PubChem CID: 59458372
• Molecular Formula: C29H26F8N2O3
• Molecular Weight: 602.52 g/mol
• Exact Mass: 602.18
• IUPAC Name: 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
• SMILES: O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1ccc(OC(F)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C29H26F8N2O3/c30-21-14-20(15-24(16-21)41-28(33,34)25(31)32)27(17-18-6-2-1-3-7-18,39-26(40)38-22-8-4-5-9-22)19-10-12-23(13-11-19)42-29(35,36)37/h1-3,6-7,10-16,22,25H,4-5,8-9,17H2,(H2,38,39,40)/t27-/m1/s1
• InChIKey: RRIOYZYQOPTCEY-HHHXNRCGSA-N
• XLogP: 7.69
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	7.69
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-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea?

The IUPAC name of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea (CID 59458372) is 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea is O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1ccc(OC(F)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea?

The InChIKey is RRIOYZYQOPTCEY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26F8N2O3/c30-21-14-20(15-24(16-21)41-28(33,34)25(31)32)27(17-18-6-2-1-3-7-18,39-26(40)38-22-8-4-5-9-22)19-10-12-23(13-11-19)42-29(35,36)37/h1-3,6-7,10-16,22,25H,4-5,8-9,17H2,(H2,38,39,40)/t27-/m1/s1.

What are the key properties of 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea?

1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 602.52 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 59458372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).