1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea

C20H14Cl3F6N3O2 — CID 118887259

About 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea

1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea (PubChem CID 118887259) has the molecular formula C20H14Cl3F6N3O2 and a molecular weight of 548.70 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea.

Molecular Properties

• Compound Name: 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
• PubChem CID: 118887259
• Molecular Formula: C20H14Cl3F6N3O2
• Molecular Weight: 548.70 g/mol
• Exact Mass: 547.01
• IUPAC Name: 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
• SMILES: O=C(NCC(F)(F)F)NNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C20H14Cl3F6N3O2/c21-14-7-12(8-15(22)16(14)23)13(20(27,28)29)6-3-10-1-4-11(5-2-10)17(33)31-32-18(34)30-9-19(24,25)26/h1-8,13H,9H2,(H,31,33)(H2,30,32,34)/b6-3+
• InChIKey: IYXNHLYSZQRFDQ-ZZXKWVIFSA-N
• XLogP: 6.51
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?

The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea (CID 118887259) is 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea.

What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?

The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea is O=C(NCC(F)(F)F)NNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.

What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?

The InChIKey is IYXNHLYSZQRFDQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H14Cl3F6N3O2/c21-14-7-12(8-15(22)16(14)23)13(20(27,28)29)6-3-10-1-4-11(5-2-10)17(33)31-32-18(34)30-9-19(24,25)26/h1-8,13H,9H2,(H,31,33)(H2,30,32,34)/b6-3+.

What are the key properties of 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?

1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea has a molecular weight of 548.70 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea is sourced from PubChem (CID 118887259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).