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

C24H20BrClF6N2O2 — CID 90227079

IUPAC2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESCc1cc(C(/C=C/c2ccc(C(=O)NC3(C(=O)NCC(F)(F)F)CC3)c(Br)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H20BrClF6N2O2/c1-13-10-15(4-7-19(13)26)17(24(30,31)32)6-3-14-2-5-16(18(25)11-14)20(35)34-22(8-9-22)21(36)33-12-23(27,28)29/h2-7,10-11,17H,8-9,12H2,1H3,(H,33,36)(H,34,35)/b6-3+
InChIKeyQXAKPGCLNFEGPA-ZZXKWVIFSA-N
MW597.78 g/mol
LogP6.71
Rot. Bonds7

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

2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (PubChem CID 90227079) has the molecular formula C24H20BrClF6N2O2 and a molecular weight of 597.78 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
PubChem CID90227079
Molecular FormulaC24H20BrClF6N2O2
Molecular Weight597.78 g/mol
Exact Mass596.03
IUPAC Name2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESCc1cc(C(/C=C/c2ccc(C(=O)NC3(C(=O)NCC(F)(F)F)CC3)c(Br)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H20BrClF6N2O2/c1-13-10-15(4-7-19(13)26)17(24(30,31)32)6-3-14-2-5-16(18(25)11-14)20(35)34-22(8-9-22)21(36)33-12-23(27,28)29/h2-7,10-11,17H,8-9,12H2,1H3,(H,33,36)(H,34,35)/b6-3+
InChIKeyQXAKPGCLNFEGPA-ZZXKWVIFSA-N
XLogP6.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227100
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-[3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)benzamide
CID 123485277
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
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-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033
N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123715394
2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123343681
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-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227015
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The IUPAC name of 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) is 2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The canonical SMILES for 2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is Cc1cc(C(/C=C/c2ccc(C(=O)NC3(C(=O)NCC(F)(F)F)CC3)c(Br)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The InChIKey is QXAKPGCLNFEGPA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H20BrClF6N2O2/c1-13-10-15(4-7-19(13)26)17(24(30,31)32)6-3-14-2-5-16(18(25)11-14)20(35)34-22(8-9-22)21(36)33-12-23(27,28)29/h2-7,10-11,17H,8-9,12H2,1H3,(H,33,36)(H,34,35)/b6-3+.
What are the key properties of 2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide has a molecular weight of 597.78 g/mol, XLogP of 6.71, 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-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is sourced from PubChem (CID 90227079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).