1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

C23H28F3N3O3 — CID 60588964

About 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 60588964) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
• PubChem CID: 60588964
• Molecular Formula: C23H28F3N3O3
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.21
• IUPAC Name: 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
• SMILES: CCOc1ccc(NC(=O)NCC(c2ccccc2OC)N2CCCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H28F3N3O3/c1-3-32-16-10-11-19(18(14-16)23(24,25)26)28-22(30)27-15-20(29-12-6-7-13-29)17-8-4-5-9-21(17)31-2/h4-5,8-11,14,20H,3,6-7,12-13,15H2,1-2H3,(H2,27,28,30)
• InChIKey: SIYBINJWIFKZLU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?

The IUPAC name of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (CID 60588964) is 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

What is the SMILES notation for 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?

The canonical SMILES for 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is CCOc1ccc(NC(=O)NCC(c2ccccc2OC)N2CCCC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?

The InChIKey is SIYBINJWIFKZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-3-32-16-10-11-19(18(14-16)23(24,25)26)28-22(30)27-15-20(29-12-6-7-13-29)17-8-4-5-9-21(17)31-2/h4-5,8-11,14,20H,3,6-7,12-13,15H2,1-2H3,(H2,27,28,30).

What are the key properties of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?

1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 451.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 60588964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).