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

C107H77BrCl2F24N14O14 — CID 157074846

IUPACbis(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
SMILESCl.Cl.O=C(Nc1ccc(O)cn1)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)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)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F6N3O3.2C25H16F6N4O3.C18H18F3NO3.C13H8BrF3N2O2.2ClH/c1-14(33)8-22(37)17-9-16(10-18(12-17)25(27,28)29)3-2-15-4-6-21(26(30,31)32)20(11-15)24(38)35-23-7-5-19(36)13-34-23;2*26-24(27,28)16-8-14(7-15(10-16)20(37)11-21(32)33)2-1-13-3-5-19(25(29,30)31)18(9-13)23(38)35-22-6-4-17(36)12-34-22;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;14-7-1-3-10(13(15,16)17)9(5-7)12(21)19-11-4-2-8(20)6-18-11;;/h4-7,9-13,33,36H,8H2,1H3,(H,34,35,38);2*3-10,12,36H,11H2,(H3,32,33)(H,34,35,38);1,6-8,22H,9-10H2,2-4H3;1-6,20H,(H,18,19,21);2*1H/b33-14+;;;22-14-;;;
InChIKeyZMXGYQPGKZKRDN-LDQQYYLMSA-N
MW2389.64 g/mol
LogP24.74
Rot. Bonds22

About 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

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 (PubChem CID 157074846) has the molecular formula C107H77BrCl2F24N14O14 and a molecular weight of 2389.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157074846
Molecular FormulaC107H77BrCl2F24N14O14
Molecular Weight2389.64 g/mol
Exact Mass2386.39
IUPAC Namebis(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
SMILESCl.Cl.O=C(Nc1ccc(O)cn1)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)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)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F6N3O3.2C25H16F6N4O3.C18H18F3NO3.C13H8BrF3N2O2.2ClH/c1-14(33)8-22(37)17-9-16(10-18(12-17)25(27,28)29)3-2-15-4-6-21(26(30,31)32)20(11-15)24(38)35-23-7-5-19(36)13-34-23;2*26-24(27,28)16-8-14(7-15(10-16)20(37)11-21(32)33)2-1-13-3-5-19(25(29,30)31)18(9-13)23(38)35-22-6-4-17(36)12-34-22;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;14-7-1-3-10(13(15,16)17)9(5-7)12(21)19-11-4-2-8(20)6-18-11;;/h4-7,9-13,33,36H,8H2,1H3,(H,34,35,38);2*3-10,12,36H,11H2,(H3,32,33)(H,34,35,38);1,6-8,22H,9-10H2,2-4H3;1-6,20H,(H,18,19,21);2*1H/b33-14+;;;22-14-;;;
InChIKeyZMXGYQPGKZKRDN-LDQQYYLMSA-N
XLogP24.74
TPSA490.90 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002389.64
LogP ≤ 524.74
H-Bond Donors ≤ 514
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 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 with MolForge

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Related Compounds

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
lithium;5-bromo-N-[5-[2-[5-bromo-2-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridinyl]-2-(trifluoromethyl)benzamide;bis(5-bromo-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzoic acid;ethyl acetate;hydroxide;hydrate
CID 159807186
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]-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.O=C(Nc1ccc(O)cn1)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)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)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is ZMXGYQPGKZKRDN-LDQQYYLMSA-N. The full InChI is InChI=1S/C26H17F6N3O3.2C25H16F6N4O3.C18H18F3NO3.C13H8BrF3N2O2.2ClH/c1-14(33)8-22(37)17-9-16(10-18(12-17)25(27,28)29)3-2-15-4-6-21(26(30,31)32)20(11-15)24(38)35-23-7-5-19(36)13-34-23;2*26-24(27,28)16-8-14(7-15(10-16)20(37)11-21(32)33)2-1-13-3-5-19(25(29,30)31)18(9-13)23(38)35-22-6-4-17(36)12-34-22;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;14-7-1-3-10(13(15,16)17)9(5-7)12(21)19-11-4-2-8(20)6-18-11;;/h4-7,9-13,33,36H,8H2,1H3,(H,34,35,38);2*3-10,12,36H,11H2,(H3,32,33)(H,34,35,38);1,6-8,22H,9-10H2,2-4H3;1-6,20H,(H,18,19,21);2*1H/b33-14+;;;22-14-;;;.
What are the key properties of 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?
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 has a molecular weight of 2389.64 g/mol, XLogP of 24.74, 22 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157074846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).