2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide

C23H17Br3F6N2O2 — CID 90227100

IUPAC2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H17Br3F6N2O2/c24-16-6-3-13(10-18(16)26)15(23(30,31)32)5-2-12-1-4-14(17(25)9-12)19(35)34-21(7-8-21)20(36)33-11-22(27,28)29/h1-6,9-10,15H,7-8,11H2,(H,33,36)(H,34,35)/b5-2+
InChIKeyJCXNVTRFONVEDA-GORDUTHDSA-N
MW707.10 g/mol
LogP7.27
Rot. Bonds7

About 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide

2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (PubChem CID 90227100) has the molecular formula C23H17Br3F6N2O2 and a molecular weight of 707.10 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
PubChem CID90227100
Molecular FormulaC23H17Br3F6N2O2
Molecular Weight707.10 g/mol
Exact Mass703.87
IUPAC Name2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H17Br3F6N2O2/c24-16-6-3-13(10-18(16)26)15(23(30,31)32)5-2-12-1-4-14(17(25)9-12)19(35)34-21(7-8-21)20(36)33-11-22(27,28)29/h1-6,9-10,15H,7-8,11H2,(H,33,36)(H,34,35)/b5-2+
InChIKeyJCXNVTRFONVEDA-GORDUTHDSA-N
XLogP7.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.10
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227013
4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)benzamide
CID 130236913
N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90218115
2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123785760
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclobutyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123674775
4-[3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)benzamide
CID 123485277
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432
2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90248151
N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123715394
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033
2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123343681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The IUPAC name of 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (CID 90227100) is 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.
What is the SMILES notation for 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The canonical SMILES for 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is O=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The InChIKey is JCXNVTRFONVEDA-GORDUTHDSA-N. The full InChI is InChI=1S/C23H17Br3F6N2O2/c24-16-6-3-13(10-18(16)26)15(23(30,31)32)5-2-12-1-4-14(17(25)9-12)19(35)34-21(7-8-21)20(36)33-11-22(27,28)29/h1-6,9-10,15H,7-8,11H2,(H,33,36)(H,34,35)/b5-2+.
What are the key properties of 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide has a molecular weight of 707.10 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is sourced from PubChem (CID 90227100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).