1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea

C23H17Cl2F10N3O2 — CID 130236206

About 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 130236206) has the molecular formula C23H17Cl2F10N3O2 and a molecular weight of 628.29 g/mol. Its IUPAC name is 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 130236206
• Molecular Formula: C23H17Cl2F10N3O2
• Molecular Weight: 628.29 g/mol
• Exact Mass: 627.05
• IUPAC Name: 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
• SMILES: Cc1cc(C(/C=C(\F)c2ccc(C(=O)NN(C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl
• InChI: InChI=1S/C23H17Cl2F10N3O2/c1-10-5-12(7-16(24)18(10)25)14(22(30,31)32)8-17(26)11-3-4-13(15(6-11)23(33,34)35)19(39)37-38(2)20(40)36-9-21(27,28)29/h3-8,14H,9H2,1-2H3,(H,36,40)(H,37,39)/b17-8-
• InChIKey: JBZVZPSKPBBNNX-IUXPMGMMSA-N
• XLogP: 7.83
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.29
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 130236206) is 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea is Cc1cc(C(/C=C(\F)c2ccc(C(=O)NN(C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl.

What is the InChIKey of 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is JBZVZPSKPBBNNX-IUXPMGMMSA-N. The full InChI is InChI=1S/C23H17Cl2F10N3O2/c1-10-5-12(7-16(24)18(10)25)14(22(30,31)32)8-17(26)11-3-4-13(15(6-11)23(33,34)35)19(39)37-38(2)20(40)36-9-21(27,28)29/h3-8,14H,9H2,1-2H3,(H,36,40)(H,37,39)/b17-8-.

What are the key properties of 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea?

1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 628.29 g/mol, XLogP of 7.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 130236206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).