1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea

C20H21F6N3O2 — CID 125498123

About 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea

1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea (PubChem CID 125498123) has the molecular formula C20H21F6N3O2 and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
• PubChem CID: 125498123
• Molecular Formula: C20H21F6N3O2
• Molecular Weight: 449.40 g/mol
• Exact Mass: 449.15
• IUPAC Name: 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C20H21F6N3O2/c1-2-27-17(30)28-11-13-6-8-16(9-7-13)29-12-18(31,20(24,25)26)14-4-3-5-15(10-14)19(21,22)23/h3-10,29,31H,2,11-12H2,1H3,(H2,27,28,30)/t18-/m0/s1
• InChIKey: YAJAVJMOUHKHSB-SFHVURJKSA-N
• XLogP: 4.39
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.40
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea (CID 125498123) is 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea is CCNC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1.

What is the InChIKey of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea?

The InChIKey is YAJAVJMOUHKHSB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F6N3O2/c1-2-27-17(30)28-11-13-6-8-16(9-7-13)29-12-18(31,20(24,25)26)14-4-3-5-15(10-14)19(21,22)23/h3-10,29,31H,2,11-12H2,1H3,(H2,27,28,30)/t18-/m0/s1.

What are the key properties of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea?

1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea has a molecular weight of 449.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea is sourced from PubChem (CID 125498123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).