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

C27H22F8N2O2 — CID 162604508

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

1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 162604508) has the molecular formula C27H22F8N2O2 and a molecular weight of 558.47 g/mol. Its IUPAC name is 1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 162604508
• Molecular Formula: C27H22F8N2O2
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.16
• IUPAC Name: 1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC(=O)c1cc(F)cc([C@@](CNC(=O)NCC(F)(F)F)(Cc2ccccc2)c2ccc(F)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H22F8N2O2/c1-16(38)18-9-20(11-21(28)10-18)25(13-17-5-3-2-4-6-17,14-36-24(39)37-15-26(30,31)32)19-7-8-23(29)22(12-19)27(33,34)35/h2-12H,13-15H2,1H3,(H2,36,37,39)/t25-/m1/s1
• InChIKey: WANWXEKCCPPBGU-RUZDIDTESA-N
• XLogP: 6.58
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea (CID 162604508) is 1-[(2R)-2-(3-acetyl-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-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea is CC(=O)c1cc(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-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is WANWXEKCCPPBGU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H22F8N2O2/c1-16(38)18-9-20(11-21(28)10-18)25(13-17-5-3-2-4-6-17,14-36-24(39)37-15-26(30,31)32)19-7-8-23(29)22(12-19)27(33,34)35/h2-12H,13-15H2,1H3,(H2,36,37,39)/t25-/m1/s1.

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

1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 558.47 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 162604508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).