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

C24H19Cl3F9N3O2 — CID 86722579

IUPAC1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
SMILESCC(C)N(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H19Cl3F9N3O2/c1-11(2)39(21(41)37-10-22(28,29)30)38-20(40)14-5-3-12(7-16(14)24(34,35)36)4-6-15(23(31,32)33)13-8-17(25)19(27)18(26)9-13/h3-9,11,15H,10H2,1-2H3,(H,37,41)(H,38,40)/b6-4+
InChIKeyUDPIJIXTYKGXRR-GQCTYLIASA-N
MW658.78 g/mol
LogP8.65
Rot. Bonds6

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

1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea (PubChem CID 86722579) has the molecular formula C24H19Cl3F9N3O2 and a molecular weight of 658.78 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
PubChem CID86722579
Molecular FormulaC24H19Cl3F9N3O2
Molecular Weight658.78 g/mol
Exact Mass657.04
IUPAC Name1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
SMILESCC(C)N(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H19Cl3F9N3O2/c1-11(2)39(21(41)37-10-22(28,29)30)38-20(40)14-5-3-12(7-16(14)24(34,35)36)4-6-15(23(31,32)33)13-8-17(25)19(27)18(26)9-13/h3-9,11,15H,10H2,1-2H3,(H,37,41)(H,38,40)/b6-4+
InChIKeyUDPIJIXTYKGXRR-GQCTYLIASA-N
XLogP8.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?
The IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea (CID 86722579) is 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea.
What is the SMILES notation for 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?
The canonical SMILES for 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea is CC(C)N(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?
The InChIKey is UDPIJIXTYKGXRR-GQCTYLIASA-N. The full InChI is InChI=1S/C24H19Cl3F9N3O2/c1-11(2)39(21(41)37-10-22(28,29)30)38-20(40)14-5-3-12(7-16(14)24(34,35)36)4-6-15(23(31,32)33)13-8-17(25)19(27)18(26)9-13/h3-9,11,15H,10H2,1-2H3,(H,37,41)(H,38,40)/b6-4+.
What are the key properties of 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea?
1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea has a molecular weight of 658.78 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,2,2-trifluoroethyl)-1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea is sourced from PubChem (CID 86722579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).