N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

C27H30BrF3N2O2 — CID 134217853

IUPACN-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(/C=C/C(c3cc(C)c(C)c(C)c3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C27H30BrF3N2O2/c1-16-13-21(14-17(2)18(16)3)24(27(29,30)31)8-6-20-5-7-23(25(28)15-20)26(35)32-22-9-11-33(12-10-22)19(4)34/h5-8,13-15,22,24H,9-12H2,1-4H3,(H,32,35)/b8-6+
InChIKeyRVZXNQKCYSKKPN-SOFGYWHQSA-N
MW551.45 g/mol
LogP6.47
Rot. Bonds5

About N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide (PubChem CID 134217853) has the molecular formula C27H30BrF3N2O2 and a molecular weight of 551.45 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
PubChem CID134217853
Molecular FormulaC27H30BrF3N2O2
Molecular Weight551.45 g/mol
Exact Mass550.14
IUPAC NameN-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(/C=C/C(c3cc(C)c(C)c(C)c3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C27H30BrF3N2O2/c1-16-13-21(14-17(2)18(16)3)24(27(29,30)31)8-6-20-5-7-23(25(28)15-20)26(35)32-22-9-11-33(12-10-22)19(4)34/h5-8,13-15,22,24H,9-12H2,1-4H3,(H,32,35)/b8-6+
InChIKeyRVZXNQKCYSKKPN-SOFGYWHQSA-N
XLogP6.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628
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
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
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
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 134217514

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide (CID 134217853) is N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide is CC(=O)N1CCC(NC(=O)c2ccc(/C=C/C(c3cc(C)c(C)c(C)c3)C(F)(F)F)cc2Br)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The InChIKey is RVZXNQKCYSKKPN-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H30BrF3N2O2/c1-16-13-21(14-17(2)18(16)3)24(27(29,30)31)8-6-20-5-7-23(25(28)15-20)26(35)32-22-9-11-33(12-10-22)19(4)34/h5-8,13-15,22,24H,9-12H2,1-4H3,(H,32,35)/b8-6+.
What are the key properties of N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide has a molecular weight of 551.45 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 134217853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).