1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea

C26H19F8N3O — CID 162604534

About 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea

1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 162604534) has the molecular formula C26H19F8N3O and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 162604534
• Molecular Formula: C26H19F8N3O
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.14
• IUPAC Name: 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: N#Cc1cc(F)cc([C@@](CNC(=O)NCC(F)(F)F)(Cc2ccccc2)c2ccc(F)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H19F8N3O/c27-20-9-17(13-35)8-19(10-20)24(12-16-4-2-1-3-5-16,14-36-23(38)37-15-25(29,30)31)18-6-7-22(28)21(11-18)26(32,33)34/h1-11H,12,14-15H2,(H2,36,37,38)/t24-/m1/s1
• InChIKey: YCWDXSHXNKWOFD-XMMPIXPASA-N
• XLogP: 6.25
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea (CID 162604534) is 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea is N#Cc1cc(F)cc([C@@](CNC(=O)NCC(F)(F)F)(Cc2ccccc2)c2ccc(F)c(C(F)(F)F)c2)c1.

What is the InChIKey of 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is YCWDXSHXNKWOFD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H19F8N3O/c27-20-9-17(13-35)8-19(10-20)24(12-16-4-2-1-3-5-16,14-36-23(38)37-15-25(29,30)31)18-6-7-22(28)21(11-18)26(32,33)34/h1-11H,12,14-15H2,(H2,36,37,38)/t24-/m1/s1.

What are the key properties of 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?

1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 541.44 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(3-cyano-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 162604534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).