bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate

C113H148BrCl2N9O9Zn — CID 158864442

IUPACbromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2C2CCCC2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2C2CCCC2)c1.COC(=O)c1cccnc1C1CCCC1.COC(=O)c1cccnc1Cl.Cc1ccccc1C(=O)Cl.Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1CCCC1.[CH-]1CCCC1.[Zn+]Br
InChIInChI=1S/C29H38N2O2.C21H32N2O.C21H26N2O.C12H15NO2.C10H15N.C8H7ClO.C7H6ClNO2.C5H9.BrH.Zn/c1-20-11-5-8-16-24(20)28(33)31-18-10-17-25(26(31)21-12-6-7-13-21)27(32)30-23-15-9-14-22(19-23)29(2,3)4;2*1-21(2,3)16-10-6-11-17(14-16)23-20(24)18-12-7-13-22-19(18)15-8-4-5-9-15;1-15-12(14)10-7-4-8-13-11(10)9-5-2-3-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-6-4-2-3-5-7(6)8(9)10;1-11-7(10)5-3-2-4-9-6(5)8;1-2-4-5-3-1;;/h5,8-9,11,14-16,19,21,25-26H,6-7,10,12-13,17-18H2,1-4H3,(H,30,32);6,10-11,14-15,18-19,22H,4-5,7-9,12-13H2,1-3H3,(H,23,24);6-7,10-15H,4-5,8-9H2,1-3H3,(H,23,24);4,7-9H,2-3,5-6H2,1H3;4-7H,11H2,1-3H3;2-5H,1H3;2-4H,1H3;1H,2-5H2;1H;/q;;;;;;;-1;;+2/p-1/t25-,26-;18-,19-;;;;;;;;/m00......../s1
InChIKeyJBBAIHMAABVRIJ-VLULCHCFSA-M
MW1992.68 g/mol
LogP27.71
Rot. Bonds14

About bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate

bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate (PubChem CID 158864442) has the molecular formula C113H148BrCl2N9O9Zn and a molecular weight of 1992.68 g/mol. Its IUPAC name is bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate.

Molecular Properties

Compound Namebromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate
PubChem CID158864442
Molecular FormulaC113H148BrCl2N9O9Zn
Molecular Weight1992.68 g/mol
Exact Mass1987.93
IUPAC Namebromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2C2CCCC2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2C2CCCC2)c1.COC(=O)c1cccnc1C1CCCC1.COC(=O)c1cccnc1Cl.Cc1ccccc1C(=O)Cl.Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1CCCC1.[CH-]1CCCC1.[Zn+]Br
InChIInChI=1S/C29H38N2O2.C21H32N2O.C21H26N2O.C12H15NO2.C10H15N.C8H7ClO.C7H6ClNO2.C5H9.BrH.Zn/c1-20-11-5-8-16-24(20)28(33)31-18-10-17-25(26(31)21-12-6-7-13-21)27(32)30-23-15-9-14-22(19-23)29(2,3)4;2*1-21(2,3)16-10-6-11-17(14-16)23-20(24)18-12-7-13-22-19(18)15-8-4-5-9-15;1-15-12(14)10-7-4-8-13-11(10)9-5-2-3-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-6-4-2-3-5-7(6)8(9)10;1-11-7(10)5-3-2-4-9-6(5)8;1-2-4-5-3-1;;/h5,8-9,11,14-16,19,21,25-26H,6-7,10,12-13,17-18H2,1-4H3,(H,30,32);6,10-11,14-15,18-19,22H,4-5,7-9,12-13H2,1-3H3,(H,23,24);6-7,10-15H,4-5,8-9H2,1-3H3,(H,23,24);4,7-9H,2-3,5-6H2,1H3;4-7H,11H2,1-3H3;2-5H,1H3;2-4H,1H3;1H,2-5H2;1H;/q;;;;;;;-1;;+2/p-1/t25-,26-;18-,19-;;;;;;;;/m00......../s1
InChIKeyJBBAIHMAABVRIJ-VLULCHCFSA-M
XLogP27.71
TPSA254.00 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.68
LogP ≤ 527.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;3-(trifluoromethyl)aniline
CID 157240033
ethane;ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;propane;3-(trifluoromethyl)aniline
CID 157471461
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R,3S)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R,3S)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;3-(trifluoromethyl)aniline
CID 160150818
ethyl 2-chloropyridine-3-carboxylate;ethyl (2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylate;ethyl (2R)-2-phenylpiperidine-3-carboxylate;ethyl 2-phenylpyridine-3-carboxylate;(2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxylic acid;(2R)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-(2-fluoro-6-methylphenyl)ethanone;(2-fluoro-6-methylphenyl)-[(2R)-3-(hydroxymethyl)-2-phenylpiperidin-1-yl]methanone;methane;3-(trifluoromethyl)aniline;trioxochromium
CID 162155095
3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride
CID 157230949
CID 157576693
CID 157576693
CID 157593022
CID 157593022
CID 158807310
CID 158807310
bromozinc(1+);3-tert-butylaniline;(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate
CID 158864441
CID 160038687
CID 160038687
CID 160038688
CID 160038688
CID 160038689
CID 160038689

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate?
The IUPAC name of bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate (CID 158864442) is bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate.
What is the SMILES notation for bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate?
The canonical SMILES for bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate is CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2C2CCCC2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2C2CCCC2)c1.COC(=O)c1cccnc1C1CCCC1.COC(=O)c1cccnc1Cl.Cc1ccccc1C(=O)Cl.Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1CCCC1.[CH-]1CCCC1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate?
The InChIKey is JBBAIHMAABVRIJ-VLULCHCFSA-M. The full InChI is InChI=1S/C29H38N2O2.C21H32N2O.C21H26N2O.C12H15NO2.C10H15N.C8H7ClO.C7H6ClNO2.C5H9.BrH.Zn/c1-20-11-5-8-16-24(20)28(33)31-18-10-17-25(26(31)21-12-6-7-13-21)27(32)30-23-15-9-14-22(19-23)29(2,3)4;2*1-21(2,3)16-10-6-11-17(14-16)23-20(24)18-12-7-13-22-19(18)15-8-4-5-9-15;1-15-12(14)10-7-4-8-13-11(10)9-5-2-3-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-6-4-2-3-5-7(6)8(9)10;1-11-7(10)5-3-2-4-9-6(5)8;1-2-4-5-3-1;;/h5,8-9,11,14-16,19,21,25-26H,6-7,10,12-13,17-18H2,1-4H3,(H,30,32);6,10-11,14-15,18-19,22H,4-5,7-9,12-13H2,1-3H3,(H,23,24);6-7,10-15H,4-5,8-9H2,1-3H3,(H,23,24);4,7-9H,2-3,5-6H2,1H3;4-7H,11H2,1-3H3;2-5H,1H3;2-4H,1H3;1H,2-5H2;1H;/q;;;;;;;-1;;+2/p-1/t25-,26-;18-,19-;;;;;;;;/m00......../s1.
What are the key properties of bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate?
bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate has a molecular weight of 1992.68 g/mol, XLogP of 27.71, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate is sourced from PubChem (CID 158864442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).