N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate

C87H58BrCl10N13O6 — CID 157483682

IUPACN-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1C#N.Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc(C)c1C#N.Cc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc(C)c1C#N.N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Br)cn2)cc1C#N
InChIInChI=1S/C22H14Cl3N3O3.C22H16Cl3N3O.C22H17Cl2N3O.C21H11BrCl2N4O/c1-31-22(30)16-8-13(2-3-14(16)10-26)21(29)28-20(19-7-5-15(23)11-27-19)12-4-6-17(24)18(25)9-12;1-12-7-15(8-13(2)17(12)10-26)22(29)28-21(20-6-4-16(23)11-27-20)14-3-5-18(24)19(25)9-14;1-13-9-16(10-14(2)19(13)11-25)22(28)27-21(15-3-5-17(23)6-4-15)20-8-7-18(24)12-26-20;22-16-4-6-19(27-11-16)20(12-3-5-17(23)18(24)8-12)28-21(29)13-1-2-14(9-25)15(7-13)10-26/h2-9,11,20H,1H3,(H,28,29);3-9,11,21H,1-2H3,(H,28,29);3-10,12,21H,1-2H3,(H,27,28);1-8,11,20H,(H,28,29)/t20-;2*21-;20-/m0000/s1
InChIKeyBWLMKEVXEXZWHH-JVLQOEISSA-N
MW1815.94 g/mol
LogP22.08
Rot. Bonds17

About N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate

N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate (PubChem CID 157483682) has the molecular formula C87H58BrCl10N13O6 and a molecular weight of 1815.94 g/mol. Its IUPAC name is N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate.

Molecular Properties

Compound NameN-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate
PubChem CID157483682
Molecular FormulaC87H58BrCl10N13O6
Molecular Weight1815.94 g/mol
Exact Mass1809.07
IUPAC NameN-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1C#N.Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc(C)c1C#N.Cc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc(C)c1C#N.N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Br)cn2)cc1C#N
InChIInChI=1S/C22H14Cl3N3O3.C22H16Cl3N3O.C22H17Cl2N3O.C21H11BrCl2N4O/c1-31-22(30)16-8-13(2-3-14(16)10-26)21(29)28-20(19-7-5-15(23)11-27-19)12-4-6-17(24)18(25)9-12;1-12-7-15(8-13(2)17(12)10-26)22(29)28-21(20-6-4-16(23)11-27-20)14-3-5-18(24)19(25)9-14;1-13-9-16(10-14(2)19(13)11-25)22(28)27-21(15-3-5-17(23)6-4-15)20-8-7-18(24)12-26-20;22-16-4-6-19(27-11-16)20(12-3-5-17(23)18(24)8-12)28-21(29)13-1-2-14(9-25)15(7-13)10-26/h2-9,11,20H,1H3,(H,28,29);3-9,11,21H,1-2H3,(H,28,29);3-10,12,21H,1-2H3,(H,27,28);1-8,11,20H,(H,28,29)/t20-;2*21-;20-/m0000/s1
InChIKeyBWLMKEVXEXZWHH-JVLQOEISSA-N
XLogP22.08
TPSA313.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.94
LogP ≤ 522.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate?
The IUPAC name of N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate (CID 157483682) is N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate.
What is the SMILES notation for N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate?
The canonical SMILES for N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate is COC(=O)c1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1C#N.Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc(C)c1C#N.Cc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc(C)c1C#N.N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Br)cn2)cc1C#N.
What is the InChIKey of N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate?
The InChIKey is BWLMKEVXEXZWHH-JVLQOEISSA-N. The full InChI is InChI=1S/C22H14Cl3N3O3.C22H16Cl3N3O.C22H17Cl2N3O.C21H11BrCl2N4O/c1-31-22(30)16-8-13(2-3-14(16)10-26)21(29)28-20(19-7-5-15(23)11-27-19)12-4-6-17(24)18(25)9-12;1-12-7-15(8-13(2)17(12)10-26)22(29)28-21(20-6-4-16(23)11-27-20)14-3-5-18(24)19(25)9-14;1-13-9-16(10-14(2)19(13)11-25)22(28)27-21(15-3-5-17(23)6-4-15)20-8-7-18(24)12-26-20;22-16-4-6-19(27-11-16)20(12-3-5-17(23)18(24)8-12)28-21(29)13-1-2-14(9-25)15(7-13)10-26/h2-9,11,20H,1H3,(H,28,29);3-9,11,21H,1-2H3,(H,28,29);3-10,12,21H,1-2H3,(H,27,28);1-8,11,20H,(H,28,29)/t20-;2*21-;20-/m0000/s1.
What are the key properties of N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate?
N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate has a molecular weight of 1815.94 g/mol, XLogP of 22.08, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3,4-dicyanobenzamide;N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-dimethylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-dimethylbenzamide;methyl 5-[[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]carbamoyl]-2-cyanobenzoate is sourced from PubChem (CID 157483682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).