1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea

C21H18BrCl2F4N3O2 — CID 123763560

IUPAC1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)NC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H18BrCl2F4N3O2/c1-3-29-20(33)31(2)30-19(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)18(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQQSYFPOZIGWEPX-UHFFFAOYSA-N
MW571.20 g/mol
LogP6.56
Rot. Bonds5

About 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea

1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea (PubChem CID 123763560) has the molecular formula C21H18BrCl2F4N3O2 and a molecular weight of 571.20 g/mol. Its IUPAC name is 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
PubChem CID123763560
Molecular FormulaC21H18BrCl2F4N3O2
Molecular Weight571.20 g/mol
Exact Mass568.99
IUPAC Name1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)NC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H18BrCl2F4N3O2/c1-3-29-20(33)31(2)30-19(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)18(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQQSYFPOZIGWEPX-UHFFFAOYSA-N
XLogP6.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.20
LogP ≤ 56.56
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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Related Compounds

2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
3-ethyl-1-methyl-1-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887256
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 144653024
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
CID 148862213
2-bromo-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226624

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
The IUPAC name of 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea (CID 123763560) is 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea is CCNC(=O)N(C)NC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
The InChIKey is QQSYFPOZIGWEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2F4N3O2/c1-3-29-20(33)31(2)30-19(32)13-6-4-11(8-15(13)22)5-7-14(21(26,27)28)12-9-16(23)18(25)17(24)10-12/h4-10,14H,3H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea?
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea has a molecular weight of 571.20 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea is sourced from PubChem (CID 123763560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).