3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

C26H19F9N2O2 — CID 121264611

About 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121264611) has the molecular formula C26H19F9N2O2 and a molecular weight of 562.43 g/mol. Its IUPAC name is 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 121264611
• Molecular Formula: C26H19F9N2O2
• Molecular Weight: 562.43 g/mol
• Exact Mass: 562.13
• IUPAC Name: 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1cccc(CN(C(=O)N/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H19F9N2O2/c1-39-22-7-2-4-17(12-22)15-37(21-6-3-5-18(14-21)24(27,28)29)23(38)36-9-8-16-10-19(25(30,31)32)13-20(11-16)26(33,34)35/h2-14H,15H2,1H3,(H,36,38)/b9-8+
• InChIKey: HHXHVLVUXZUNRB-CMDGGOBGSA-N
• XLogP: 8.14
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.43
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 121264611) is 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea is COc1cccc(CN(C(=O)N/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is HHXHVLVUXZUNRB-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H19F9N2O2/c1-39-22-7-2-4-17(12-22)15-37(21-6-3-5-18(14-21)24(27,28)29)23(38)36-9-8-16-10-19(25(30,31)32)13-20(11-16)26(33,34)35/h2-14H,15H2,1H3,(H,36,38)/b9-8+.

What are the key properties of 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea?

3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 562.43 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[(3-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121264611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).