1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea

C29H22ClF6N3O — CID 58920183

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea (PubChem CID 58920183) has the molecular formula C29H22ClF6N3O and a molecular weight of 577.96 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea
• PubChem CID: 58920183
• Molecular Formula: C29H22ClF6N3O
• Molecular Weight: 577.96 g/mol
• Exact Mass: 577.14
• IUPAC Name: 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea
• SMILES: CC(F)(F)c1cccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1F
• InChI: InChI=1S/C29H22ClF6N3O/c1-27(32,33)22-11-6-12-23(25(22)31)38-26(40)39-28(16-18-7-3-2-4-8-18,24-14-13-21(30)17-37-24)19-9-5-10-20(15-19)29(34,35)36/h2-15,17H,16H2,1H3,(H2,38,39,40)
• InChIKey: CRWOIZFRRRFXPL-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.96
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea?

The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea (CID 58920183) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea.

What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea?

The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea is CC(F)(F)c1cccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cn2)c1F.

What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea?

The InChIKey is CRWOIZFRRRFXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF6N3O/c1-27(32,33)22-11-6-12-23(25(22)31)38-26(40)39-28(16-18-7-3-2-4-8-18,24-14-13-21(30)17-37-24)19-9-5-10-20(15-19)29(34,35)36/h2-15,17H,16H2,1H3,(H2,38,39,40).

What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea?

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea has a molecular weight of 577.96 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(1,1-difluoroethyl)-2-fluorophenyl]urea is sourced from PubChem (CID 58920183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).