1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea

C29H27F6N2OP — CID 162553691

About 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea

1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 162553691) has the molecular formula C29H27F6N2OP and a molecular weight of 564.51 g/mol. Its IUPAC name is 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• PubChem CID: 162553691
• Molecular Formula: C29H27F6N2OP
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• SMILES: CC(F)(F)c1cc(P)cc([C@](Cc2ccccc2)(NC(=O)NC2CC=CC2)c2ccc(F)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H27F6N2OP/c1-27(31,32)20-13-21(15-23(39)14-20)28(17-18-7-3-2-4-8-18,37-26(38)36-22-9-5-6-10-22)19-11-12-25(30)24(16-19)29(33,34)35/h2-8,11-16,22H,9-10,17,39H2,1H3,(H2,36,37,38)/t28-/m1/s1
• InChIKey: BOZYKFMKPBTDCU-MUUNZHRXSA-N
• XLogP: 6.96
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 162553691) is 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

What is the SMILES notation for 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The canonical SMILES for 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea is CC(F)(F)c1cc(P)cc([C@](Cc2ccccc2)(NC(=O)NC2CC=CC2)c2ccc(F)c(C(F)(F)F)c2)c1.

What is the InChIKey of 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The InChIKey is BOZYKFMKPBTDCU-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H27F6N2OP/c1-27(31,32)20-13-21(15-23(39)14-20)28(17-18-7-3-2-4-8-18,37-26(38)36-22-9-5-6-10-22)19-11-12-25(30)24(16-19)29(33,34)35/h2-8,11-16,22H,9-10,17,39H2,1H3,(H2,36,37,38)/t28-/m1/s1.

What are the key properties of 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 564.51 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopent-3-en-1-yl-3-[(1R)-1-[3-(1,1-difluoroethyl)-5-phosphanylphenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 162553691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).