tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate

C87H101BrF3N23O4 — CID 159759081

IUPACtris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CNCC(C(F)(F)F)C1.CC1CC(CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12
InChIInChI=1S/C21H26N4O2.3C15H17N5.C12H20F3NO2.C9H4BrN3/c1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;3*1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-11(2,3)18-10(17)5-8-4-9(7-16-6-8)12(13,14)15;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h5-8,14-15H,9-10,12-13H2,1-4H3;3*2-5,10,12H,6,8-9,17H2,1H3;8-9,16H,4-7H2,1-3H3;1-4H
InChIKeyNEQJMPKPIORNAQ-UHFFFAOYSA-N
MW1669.82 g/mol
LogP13.49
Rot. Bonds8

About tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate

tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate (PubChem CID 159759081) has the molecular formula C87H101BrF3N23O4 and a molecular weight of 1669.82 g/mol. Its IUPAC name is tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate
PubChem CID159759081
Molecular FormulaC87H101BrF3N23O4
Molecular Weight1669.82 g/mol
Exact Mass1667.75
IUPAC Nametris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CNCC(C(F)(F)F)C1.CC1CC(CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12
InChIInChI=1S/C21H26N4O2.3C15H17N5.C12H20F3NO2.C9H4BrN3/c1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;3*1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-11(2,3)18-10(17)5-8-4-9(7-16-6-8)12(13,14)15;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h5-8,14-15H,9-10,12-13H2,1-4H3;3*2-5,10,12H,6,8-9,17H2,1H3;8-9,16H,4-7H2,1-3H3;1-4H
InChIKeyNEQJMPKPIORNAQ-UHFFFAOYSA-N
XLogP13.49
TPSA403.50 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.82
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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Related Compounds

acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde
CID 157065621
dilithium;8-bromoquinoxaline-5-carbonitrile;1-(8-cyanoquinoxalin-5-yl)-5,5-difluoro-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide;1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidine-3-carboxylate;methyl 1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidine-3-carboxylate;methyl 5,5-difluoropiperidine-3-carboxylate;hydroxide
CID 157481358
Tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate;methane
CID 157717971
acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde
CID 157916623
Tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate;methane
CID 158032311
bis(8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl N-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]carbamate;tert-butyl N-(5,5-difluoropiperidin-3-yl)carbamate
CID 158539553
5-Bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-(5-cyclopropylpiperidin-3-yl)acetate;tert-butyl 2-[5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine
CID 161078795
dilithium;8-bromoquinoxaline-5-carbonitrile;1-(8-cyanoquinoxalin-5-yl)-5,5-difluoro-N-(1-methylpiperidin-4-yl)piperidine-3-carboxamide;1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidine-3-carboxylate;methane;methyl 1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidine-3-carboxylate;methyl 5,5-difluoropiperidine-3-carboxylate;hydroxide
CID 161304139
acetyl chloride;6-bromo-2-nitro-3-(trifluoromethyl)aniline;N-[6-bromo-2-nitro-3-(trifluoromethyl)phenyl]acetamide;2-bromo-5-(trifluoromethyl)aniline;3-bromo-6-(trifluoromethyl)benzene-1,2-diamine;N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide;5-bromo-8-(trifluoromethyl)quinoxaline;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetate;iron;methane;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine;nitric acid;oxaldehyde
CID 161528901
sodium;5-bromo-8-(trifluoromethyl)quinoxaline;4-[ethyl(methyl)amino]-1-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]butan-1-one;N'-ethyl-N'-methylethane-1,2-diamine;ethyl 1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide;1-piperidin-4-ylethanone;1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylic acid
CID 161645884
bis(8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl N-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]carbamate;tert-butyl N-(5,5-difluoropiperidin-3-yl)carbamate;methane
CID 162215174
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 157485160

Frequently Asked Questions

What is the IUPAC name of tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate?
The IUPAC name of tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate (CID 159759081) is tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate.
What is the SMILES notation for tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate?
The canonical SMILES for tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CNCC(C(F)(F)F)C1.CC1CC(CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.CC1CC(N)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12.
What is the InChIKey of tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate?
The InChIKey is NEQJMPKPIORNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.3C15H17N5.C12H20F3NO2.C9H4BrN3/c1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;3*1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-11(2,3)18-10(17)5-8-4-9(7-16-6-8)12(13,14)15;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h5-8,14-15H,9-10,12-13H2,1-4H3;3*2-5,10,12H,6,8-9,17H2,1H3;8-9,16H,4-7H2,1-3H3;1-4H.
What are the key properties of tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate?
tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate has a molecular weight of 1669.82 g/mol, XLogP of 13.49, 8 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-(3-amino-5-methylpiperidin-1-yl)quinoxaline-5-carbonitrile);8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 2-[5-(trifluoromethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 159759081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).