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

C21H16Cl3F6N3O2 — CID 90227115

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

1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90227115) has the molecular formula C21H16Cl3F6N3O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 90227115
• Molecular Formula: C21H16Cl3F6N3O2
• Molecular Weight: 562.73 g/mol
• Exact Mass: 561.02
• IUPAC Name: 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
• SMILES: Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NNC(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H16Cl3F6N3O2/c1-10-6-11(2-4-13(10)18(34)32-33-19(35)31-9-20(25,26)27)3-5-14(21(28,29)30)12-7-15(22)17(24)16(23)8-12/h2-8,14H,9H2,1H3,(H,32,34)(H2,31,33,35)/b5-3+
• InChIKey: MVLRFZLPJNYBEE-HWKANZROSA-N
• XLogP: 6.82
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	6.82
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-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea (CID 90227115) is 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea.

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

The canonical SMILES for 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NNC(=O)NCC(F)(F)F.

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

The InChIKey is MVLRFZLPJNYBEE-HWKANZROSA-N. The full InChI is InChI=1S/C21H16Cl3F6N3O2/c1-10-6-11(2-4-13(10)18(34)32-33-19(35)31-9-20(25,26)27)3-5-14(21(28,29)30)12-7-15(22)17(24)16(23)8-12/h2-8,14H,9H2,1H3,(H,32,34)(H2,31,33,35)/b5-3+.

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

1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 562.73 g/mol, XLogP of 6.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).