tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)

C108H129Cl3F3N21O12 — CID 158989417

IUPACtris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)
SMILESCC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1
InChIInChI=1S/3C19H24FN3O2.3C17H19ClN4O2/c3*1-19(2,25)10-15(24)22-18-21-14-9-8-13(11-6-7-11)16(20)17(14)23(18)12-4-3-5-12;3*1-17(2,24)8-14(23)21-16-20-13-7-6-12(18)11(9-19)15(13)22(16)10-4-3-5-10/h3*8-9,11-12,25H,3-7,10H2,1-2H3,(H,21,22,24);3*6-7,10,24H,3-5,8H2,1-2H3,(H,20,21,23)
InChIKeyJPZBGPMUANAJIW-UHFFFAOYSA-N
MW2076.71 g/mol
LogP21.79
Rot. Bonds27

About tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)

tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide) (PubChem CID 158989417) has the molecular formula C108H129Cl3F3N21O12 and a molecular weight of 2076.71 g/mol. Its IUPAC name is tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide).

Molecular Properties

Compound Nametris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)
PubChem CID158989417
Molecular FormulaC108H129Cl3F3N21O12
Molecular Weight2076.71 g/mol
Exact Mass2073.91
IUPAC Nametris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)
SMILESCC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1
InChIInChI=1S/3C19H24FN3O2.3C17H19ClN4O2/c3*1-19(2,25)10-15(24)22-18-21-14-9-8-13(11-6-7-11)16(20)17(14)23(18)12-4-3-5-12;3*1-17(2,24)8-14(23)21-16-20-13-7-6-12(18)11(9-19)15(13)22(16)10-4-3-5-10/h3*8-9,11-12,25H,3-7,10H2,1-2H3,(H,21,22,24);3*6-7,10,24H,3-5,8H2,1-2H3,(H,20,21,23)
InChIKeyJPZBGPMUANAJIW-UHFFFAOYSA-N
XLogP21.79
TPSA474.27 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002076.71
LogP ≤ 521.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

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Frequently Asked Questions

What is the IUPAC name of tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)?
The IUPAC name of tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide) (CID 158989417) is tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide).
What is the SMILES notation for tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)?
The canonical SMILES for tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide) is CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.
What is the InChIKey of tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)?
The InChIKey is JPZBGPMUANAJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H24FN3O2.3C17H19ClN4O2/c3*1-19(2,25)10-15(24)22-18-21-14-9-8-13(11-6-7-11)16(20)17(14)23(18)12-4-3-5-12;3*1-17(2,24)8-14(23)21-16-20-13-7-6-12(18)11(9-19)15(13)22(16)10-4-3-5-10/h3*8-9,11-12,25H,3-7,10H2,1-2H3,(H,21,22,24);3*6-7,10,24H,3-5,8H2,1-2H3,(H,20,21,23).
What are the key properties of tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide)?
tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide) has a molecular weight of 2076.71 g/mol, XLogP of 21.79, 27 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);tris(N-(1-cyclobutyl-6-cyclopropyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide) is sourced from PubChem (CID 158989417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).