2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H21BrCl3F2N3O — CID 134217514

IUPAC2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESN#CCN1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)F)cc2Br)CC1
InChIInChI=1S/C24H21BrCl3F2N3O/c25-19-11-14(1-3-17(23(29)30)15-12-20(26)22(28)21(27)13-15)2-4-18(19)24(34)32-16-5-8-33(9-6-16)10-7-31/h1-4,11-13,16-17,23H,5-6,8-10H2,(H,32,34)/b3-1+
InChIKeyBBZBSPCUFMWXNI-HNQUOIGGSA-N
MW591.71 g/mol
LogP7.19
Rot. Bonds7

About 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 134217514) has the molecular formula C24H21BrCl3F2N3O and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID134217514
Molecular FormulaC24H21BrCl3F2N3O
Molecular Weight591.71 g/mol
Exact Mass588.99
IUPAC Name2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESN#CCN1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)F)cc2Br)CC1
InChIInChI=1S/C24H21BrCl3F2N3O/c25-19-11-14(1-3-17(23(29)30)15-12-20(26)22(28)21(27)13-15)2-4-18(19)24(34)32-16-5-8-33(9-6-16)10-7-31/h1-4,11-13,16-17,23H,5-6,8-10H2,(H,32,34)/b3-1+
InChIKeyBBZBSPCUFMWXNI-HNQUOIGGSA-N
XLogP7.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
CID 82772011
4-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxybenzamide
CID 63625545
N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
CID 134217853
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 63625204
N-[1-(cyanomethyl)piperidin-4-yl]-2-fluorobenzamide
CID 60968606
N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
CID 63626427
N-[1-(cyanomethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63625025
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
CID 115694687
5-bromo-N-[1-(cyanomethyl)piperidin-4-yl]pyridine-2-carboxamide
CID 55247297
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
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
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 134217514) is 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is N#CCN1CCC(NC(=O)c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)F)cc2Br)CC1.
What is the InChIKey of 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is BBZBSPCUFMWXNI-HNQUOIGGSA-N. The full InChI is InChI=1S/C24H21BrCl3F2N3O/c25-19-11-14(1-3-17(23(29)30)15-12-20(26)22(28)21(27)13-15)2-4-18(19)24(34)32-16-5-8-33(9-6-16)10-7-31/h1-4,11-13,16-17,23H,5-6,8-10H2,(H,32,34)/b3-1+.
What are the key properties of 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 591.71 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 134217514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).