1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea

C20H14Br3F6N3O2 — CID 123903432

IUPAC1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NNC(=O)c1ccc(C=CC(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H14Br3F6N3O2/c21-12-6-11(7-13(22)8-12)15(20(27,28)29)4-2-10-1-3-14(16(23)5-10)17(33)31-32-18(34)30-9-19(24,25)26/h1-8,15H,9H2,(H,31,33)(H2,30,32,34)
InChIKeyLSYMYSVUUZWNIP-UHFFFAOYSA-N
MW682.05 g/mol
LogP6.84
Rot. Bonds5

About 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea

1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 123903432) has the molecular formula C20H14Br3F6N3O2 and a molecular weight of 682.05 g/mol. Its IUPAC name is 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
PubChem CID123903432
Molecular FormulaC20H14Br3F6N3O2
Molecular Weight682.05 g/mol
Exact Mass678.85
IUPAC Name1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NNC(=O)c1ccc(C=CC(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H14Br3F6N3O2/c21-12-6-11(7-13(22)8-12)15(20(27,28)29)4-2-10-1-3-14(16(23)5-10)17(33)31-32-18(34)30-9-19(24,25)26/h1-8,15H,9H2,(H,31,33)(H2,30,32,34)
InChIKeyLSYMYSVUUZWNIP-UHFFFAOYSA-N
XLogP6.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.05
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 90216471
(2S)-4-[4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147844038
2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227100
1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 123267167
2-bromo-4-[(E)-3-(3,5-difluoro-4-methoxyphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 90226581
1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
CID 152809142
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227079
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea (CID 123903432) is 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NNC(=O)c1ccc(C=CC(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LSYMYSVUUZWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br3F6N3O2/c21-12-6-11(7-13(22)8-12)15(20(27,28)29)4-2-10-1-3-14(16(23)5-10)17(33)31-32-18(34)30-9-19(24,25)26/h1-8,15H,9H2,(H,31,33)(H2,30,32,34).
What are the key properties of 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea?
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 682.05 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 123903432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).