bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide — IUPAC name, SMILES, InChIKey & properties

Name: bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide

bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 161016615) has the molecular formula C111H134F8N20O12 and a molecular weight of 2092.40 g/mol. Its IUPAC name is bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name	bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
PubChem CID	161016615
Molecular Formula	C111H134F8N20O12
Molecular Weight	2092.40 g/mol
Exact Mass	2091.04
IUPAC Name	bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
SMILES	CC(C)(O)c1ccc2nc(NC(=O)CC(C)(O)C(F)(F)F)n(-c3ccc(F)cc3)c2c1.Cc1cc(F)c2c(c1)nc(NC(=O)CC(C)(C)O)n2C1CCC1.Cc1cc(F)c2c(c1)nc(NC(=O)CC(C)(C)O)n2C1CCC1.Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3cc(F)cc(F)c3)c2c1.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C
InChI	InChI=1S/C21H21F4N3O3.C20H21F2N3O.2C18H24N4O2.2C17H22FN3O2/c1-19(2,30)12-4-9-15-16(10-12)28(14-7-5-13(22)6-8-14)18(26-15)27-17(29)11-20(3,31)21(23,24)25;1-12-5-6-16-17(7-12)25(15-9-13(21)8-14(22)10-15)19(23-16)24-18(26)11-20(2,3)4;21-11-8-13-14(9-12(11)19-7)22(17(2,3)4)16(20-13)21-15(23)10-18(5,6)24;21-10-7-12(18)15-13(8-10)19-16(21(15)11-5-4-6-11)20-14(22)9-17(2,3)23/h4-10,30-31H,11H2,1-3H3,(H,26,27,29);5-10H,11H2,1-4H3,(H,23,24,26);28-9,24H,10H2,1-6H3,(H,20,21,23);27-8,11,23H,4-6,9H2,1-3H3,(H,19,20,22)
InChIKey	TXUQCNNRSFANGB-UHFFFAOYSA-N
XLogP	23.14
TPSA	411.62 Å²
H-Bond Donors	12
H-Bond Acceptors	24
Rotatable Bonds	22
Heavy Atoms	151
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.40
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

The IUPAC name of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide (CID 161016615) is bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide.

What is the SMILES notation for bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

The canonical SMILES for bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide is CC(C)(O)c1ccc2nc(NC(=O)CC(C)(O)C(F)(F)F)n(-c3ccc(F)cc3)c2c1.Cc1cc(F)c2c(c1)nc(NC(=O)CC(C)(C)O)n2C1CCC1.Cc1cc(F)c2c(c1)nc(NC(=O)CC(C)(C)O)n2C1CCC1.Cc1ccc2nc(NC(=O)CC(C)(C)C)n(-c3cc(F)cc(F)c3)c2c1.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)CC(C)(C)O)n2C(C)(C)C.

What is the InChIKey of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

The InChIKey is TXUQCNNRSFANGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3.C20H21F2N3O.2C18H24N4O2.2C17H22FN3O2/c1-19(2,30)12-4-9-15-16(10-12)28(14-7-5-13(22)6-8-14)18(26-15)27-17(29)11-20(3,31)21(23,24)25;1-12-5-6-16-17(7-12)25(15-9-13(21)8-14(22)10-15)19(23-16)24-18(26)11-20(2,3)4;2*1-11-8-13-14(9-12(11)19-7)22(17(2,3)4)16(20-13)21-15(23)10-18(5,6)24;2*1-10-7-12(18)15-13(8-10)19-16(21(15)11-5-4-6-11)20-14(22)9-17(2,3)23/h4-10,30-31H,11H2,1-3H3,(H,26,27,29);5-10H,11H2,1-4H3,(H,23,24,26);2*8-9,24H,10H2,1-6H3,(H,20,21,23);2*7-8,11,23H,4-6,9H2,1-3H3,(H,19,20,22).

What are the key properties of bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

Where does this data come from?

All data for bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-[1-(3,5-difluorophenyl)-6-methylbenzimidazol-2-yl]-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 161016615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).