1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea

C20H18Cl3F6N3O2 — CID 125498031

About 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea

1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 125498031) has the molecular formula C20H18Cl3F6N3O2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea
• PubChem CID: 125498031
• Molecular Formula: C20H18Cl3F6N3O2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 551.04
• IUPAC Name: 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C20H18Cl3F6N3O2/c1-2-30-17(33)31-8-10-3-4-12(7-13(10)19(24,25)26)32-9-18(34,20(27,28)29)11-5-14(21)16(23)15(22)6-11/h3-7,32,34H,2,8-9H2,1H3,(H2,30,31,33)/t18-/m0/s1
• InChIKey: VDEGQZJYVLMERA-SFHVURJKSA-N
• XLogP: 6.35
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea (CID 125498031) is 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea is CCNC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea?

The InChIKey is VDEGQZJYVLMERA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18Cl3F6N3O2/c1-2-30-17(33)31-8-10-3-4-12(7-13(10)19(24,25)26)32-9-18(34,20(27,28)29)11-5-14(21)16(23)15(22)6-11/h3-7,32,34H,2,8-9H2,1H3,(H2,30,31,33)/t18-/m0/s1.

What are the key properties of 1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea?

1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 552.73 g/mol, XLogP of 6.35, 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-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 125498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).