tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide

C132H91BrF30N18O12 — CID 161034649

IUPACtris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccn1)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\CC(=O)OC(C)(C)C)CC(=O)c1cc(C#C)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F6N3O2.3C25H16F6N4O2.C18H18F3NO3.C13H8BrF3N2O/c1-15(33)10-22(36)18-11-17(12-19(14-18)25(27,28)29)6-5-16-7-8-21(26(30,31)32)20(13-16)24(37)35-23-4-2-3-9-34-23;3*26-24(27,28)17-10-15(9-16(12-17)20(36)13-21(32)33)5-4-14-6-7-19(25(29,30)31)18(11-14)23(37)35-22-3-1-2-8-34-22;1-5-11-6-12(8-13(7-11)18(19,20)21)15(23)9-14(22)10-16(24)25-17(2,3)4;14-8-4-5-10(13(15,16)17)9(7-8)12(20)19-11-3-1-2-6-18-11/h2-4,7-9,11-14,33H,10H2,1H3,(H,34,35,37);3*1-3,6-12H,13H2,(H3,32,33)(H,34,35,37);1,6-8,22H,9-10H2,2-4H3;1-7H,(H,18,19,20)/b33-15+;;;;22-14-;
InChIKeyUACAFLBJPQPJOA-QHQBHNLISA-N
MW2771.14 g/mol
LogP30.35
Rot. Bonds27

About tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide

tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide (PubChem CID 161034649) has the molecular formula C132H91BrF30N18O12 and a molecular weight of 2771.14 g/mol. Its IUPAC name is tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nametris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide
PubChem CID161034649
Molecular FormulaC132H91BrF30N18O12
Molecular Weight2771.14 g/mol
Exact Mass2768.58
IUPAC Nametris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccn1)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\CC(=O)OC(C)(C)C)CC(=O)c1cc(C#C)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F6N3O2.3C25H16F6N4O2.C18H18F3NO3.C13H8BrF3N2O/c1-15(33)10-22(36)18-11-17(12-19(14-18)25(27,28)29)6-5-16-7-8-21(26(30,31)32)20(13-16)24(37)35-23-4-2-3-9-34-23;3*26-24(27,28)17-10-15(9-16(12-17)20(36)13-21(32)33)5-4-14-6-7-19(25(29,30)31)18(11-14)23(37)35-22-3-1-2-8-34-22;1-5-11-6-12(8-13(7-11)18(19,20)21)15(23)9-14(22)10-16(24)25-17(2,3)4;14-8-4-5-10(13(15,16)17)9(7-8)12(20)19-11-3-1-2-6-18-11/h2-4,7-9,11-14,33H,10H2,1H3,(H,34,35,37);3*1-3,6-12H,13H2,(H3,32,33)(H,34,35,37);1,6-8,22H,9-10H2,2-4H3;1-7H,(H,18,19,20)/b33-15+;;;;22-14-;
InChIKeyUACAFLBJPQPJOA-QHQBHNLISA-N
XLogP30.35
TPSA518.91 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002771.14
LogP ≤ 530.35
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide);5-bromo-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide;dihydrochloride
CID 157074846
bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-methyl-N-pyridin-2-ylbenzamide);tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-methyl-N-pyridin-2-ylbenzamide;5-iodo-2-methyl-N-pyridin-2-ylbenzamide;dihydrochloride
CID 157922603
bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-methyl-N-(6-methyl-2-pyridinyl)benzamide);5-bromo-2-methyl-N-(6-methyl-2-pyridinyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-methyl-N-(6-methyl-2-pyridinyl)benzamide;dihydrochloride
CID 158374591
bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-fluorophenyl]ethynyl]-N-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)benzamide);5-bromo-N-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)benzamide;tert-butyl 5-(3-ethynyl-5-fluorophenyl)-3-imino-5-oxopentanoate;5-[2-[3-fluoro-5-(3-iminobutanoyl)phenyl]ethynyl]-N-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)benzamide;dihydrochloride
CID 160483402
Tert-butyl 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-[(2-methyl-4-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-[(5-methyl-2-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-(pyridin-3-ylcarbamoyl)benzoate;tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoate
CID 173546493
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide;bis(N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide);methane
CID 157993628
N-(5-bromo-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(morpholine-4-carboximidoyl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 158824571

Frequently Asked Questions

What is the IUPAC name of tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide?
The IUPAC name of tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide (CID 161034649) is tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide?
The canonical SMILES for tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide is O=C(Nc1ccccn1)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\CC(=O)OC(C)(C)C)CC(=O)c1cc(C#C)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide?
The InChIKey is UACAFLBJPQPJOA-QHQBHNLISA-N. The full InChI is InChI=1S/C26H17F6N3O2.3C25H16F6N4O2.C18H18F3NO3.C13H8BrF3N2O/c1-15(33)10-22(36)18-11-17(12-19(14-18)25(27,28)29)6-5-16-7-8-21(26(30,31)32)20(13-16)24(37)35-23-4-2-3-9-34-23;3*26-24(27,28)17-10-15(9-16(12-17)20(36)13-21(32)33)5-4-14-6-7-19(25(29,30)31)18(11-14)23(37)35-22-3-1-2-8-34-22;1-5-11-6-12(8-13(7-11)18(19,20)21)15(23)9-14(22)10-16(24)25-17(2,3)4;14-8-4-5-10(13(15,16)17)9(7-8)12(20)19-11-3-1-2-6-18-11/h2-4,7-9,11-14,33H,10H2,1H3,(H,34,35,37);3*1-3,6-12H,13H2,(H3,32,33)(H,34,35,37);1,6-8,22H,9-10H2,2-4H3;1-7H,(H,18,19,20)/b33-15+;;;;22-14-;.
What are the key properties of tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide?
tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide has a molecular weight of 2771.14 g/mol, XLogP of 30.35, 27 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide);5-bromo-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;tert-butyl 5-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-imino-5-oxopentanoate;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 161034649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).