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

C111H97BrCl2F12N14O10 — CID 158374591

IUPACbis(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
SMILESCc1cccc(NC(=O)c2cc(Br)ccc2C)n1.Cl.Cl.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C)c(C(=O)Nc3cccc(C)n3)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)c(C(=O)Nc3cccc(C)n3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C)c(C(=O)Nc3cccc(C)n3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N3O2.2C26H21F3N4O2.C18H18F3NO3.C14H13BrN2O.2ClH/c1-16-7-8-19(14-23(16)26(35)33-25-6-4-5-18(3)32-25)9-10-20-12-21(24(34)11-17(2)31)15-22(13-20)27(28,29)30;2*1-15-6-7-17(12-21(15)25(35)33-24-5-3-4-16(2)32-24)8-9-18-10-19(22(34)14-23(30)31)13-20(11-18)26(27,28)29;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;1-9-6-7-11(15)8-12(9)14(18)17-13-5-3-4-10(2)16-13;;/h4-8,12-15,31H,11H2,1-3H3,(H,32,33,35);2*3-7,10-13H,14H2,1-2H3,(H3,30,31)(H,32,33,35);1,6-8,22H,9-10H2,2-4H3;3-8H,1-2H3,(H,16,17,18);2*1H/b31-17+;;;22-14-;;;
InChIKeyGVXWAKZFPYYQCI-UGSKOAKQSA-N
MW2165.87 g/mol
LogP24.31
Rot. Bonds22

About 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

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 (PubChem CID 158374591) has the molecular formula C111H97BrCl2F12N14O10 and a molecular weight of 2165.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158374591
Molecular FormulaC111H97BrCl2F12N14O10
Molecular Weight2165.87 g/mol
Exact Mass2162.59
IUPAC Namebis(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
SMILESCc1cccc(NC(=O)c2cc(Br)ccc2C)n1.Cl.Cl.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C)c(C(=O)Nc3cccc(C)n3)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)c(C(=O)Nc3cccc(C)n3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C)c(C(=O)Nc3cccc(C)n3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N3O2.2C26H21F3N4O2.C18H18F3NO3.C14H13BrN2O.2ClH/c1-16-7-8-19(14-23(16)26(35)33-25-6-4-5-18(3)32-25)9-10-20-12-21(24(34)11-17(2)31)15-22(13-20)27(28,29)30;2*1-15-6-7-17(12-21(15)25(35)33-24-5-3-4-16(2)32-24)8-9-18-10-19(22(34)14-23(30)31)13-20(11-18)26(27,28)29;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;1-9-6-7-11(15)8-12(9)14(18)17-13-5-3-4-10(2)16-13;;/h4-8,12-15,31H,11H2,1-3H3,(H,32,33,35);2*3-7,10-13H,14H2,1-2H3,(H3,30,31)(H,32,33,35);1,6-8,22H,9-10H2,2-4H3;3-8H,1-2H3,(H,16,17,18);2*1H/b31-17+;;;22-14-;;;
InChIKeyGVXWAKZFPYYQCI-UGSKOAKQSA-N
XLogP24.31
TPSA409.98 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002165.87
LogP ≤ 524.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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 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 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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)c2cc(Br)ccc2C)n1.Cl.Cl.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C)c(C(=O)Nc3cccc(C)n3)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)c(C(=O)Nc3cccc(C)n3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C)c(C(=O)Nc3cccc(C)n3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is GVXWAKZFPYYQCI-UGSKOAKQSA-N. The full InChI is InChI=1S/C27H22F3N3O2.2C26H21F3N4O2.C18H18F3NO3.C14H13BrN2O.2ClH/c1-16-7-8-19(14-23(16)26(35)33-25-6-4-5-18(3)32-25)9-10-20-12-21(24(34)11-17(2)31)15-22(13-20)27(28,29)30;2*1-15-6-7-17(12-21(15)25(35)33-24-5-3-4-16(2)32-24)8-9-18-10-19(22(34)14-23(30)31)13-20(11-18)26(27,28)29;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;1-9-6-7-11(15)8-12(9)14(18)17-13-5-3-4-10(2)16-13;;/h4-8,12-15,31H,11H2,1-3H3,(H,32,33,35);2*3-7,10-13H,14H2,1-2H3,(H3,30,31)(H,32,33,35);1,6-8,22H,9-10H2,2-4H3;3-8H,1-2H3,(H,16,17,18);2*1H/b31-17+;;;22-14-;;;.
What are the key properties of 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?
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 has a molecular weight of 2165.87 g/mol, XLogP of 24.31, 22 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158374591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).