N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide

C₉₇H₉₉F₄N₂₃O₆ — CID 161281621

About N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide

N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide (PubChem CID 161281621) has the molecular formula C₉₇H₉₉F₄N₂₃O₆ and a molecular weight of 1759.01 g/mol. Its IUPAC name is N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide.

Molecular Properties

• Compound Name: N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide
• PubChem CID: 161281621
• Molecular Formula: C₉₇H₉₉F₄N₂₃O₆
• Molecular Weight: 1759.01 g/mol
• Exact Mass: 1757.81
• IUPAC Name: N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide
• SMILES: [C-]#[N+]c1ccc2nc(NC(=O)C(C)(C)C(C)O)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(F)cn3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(-c3ccc(F)cc3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(-c3ccc(F)cn3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)C(C)C)n(-c3ccc(F)cn3)c2c1
• InChI: InChI=1S/C21H21FN4O.C20H20FN5O.2C19H18FN5O.C18H22N4O2/c1-13(21(2,3)4)19(27)25-20-24-17-11-8-15(23-5)12-18(17)26(20)16-9-6-14(22)7-10-16;1-12(20(2,3)4)18(27)25-19-24-15-8-7-14(22-5)10-16(15)26(19)17-9-6-13(21)11-23-17;1-19(2,3)10-17(26)24-18-23-14-7-6-13(21-4)9-15(14)25(18)16-8-5-12(20)11-22-16;1-11(2)12(3)18(26)24-19-23-15-7-6-14(21-4)9-16(15)25(19)17-8-5-13(20)10-22-17;1-11(23)18(2,3)16(24)21-17-20-14-9-8-12(19-4)10-15(14)22(17)13-6-5-7-13/h6-13H,1-4H3,(H,24,25,27);6-12H,1-4H3,(H,24,25,27);5-9,11H,10H2,1-3H3,(H,23,24,26);5-12H,1-3H3,(H,23,24,26);8-11,13,23H,5-7H2,1-3H3,(H,20,21,24)/t13-;12-;;12-;/m11.0./s1
• InChIKey: VFDYHWLUNBPNJH-MVKXXWLXSA-N
• XLogP: 22.55
• TPSA: 315.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1759.01
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide?

The IUPAC name of N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide (CID 161281621) is N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide.

What is the SMILES notation for N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide?

The canonical SMILES for N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide is [C-]#[N+]c1ccc2nc(NC(=O)C(C)(C)C(C)O)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C)n(-c3ccc(F)cn3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(-c3ccc(F)cc3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)C(C)(C)C)n(-c3ccc(F)cn3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)C(C)C)n(-c3ccc(F)cn3)c2c1.

What is the InChIKey of N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide?

The InChIKey is VFDYHWLUNBPNJH-MVKXXWLXSA-N. The full InChI is InChI=1S/C21H21FN4O.C20H20FN5O.2C19H18FN5O.C18H22N4O2/c1-13(21(2,3)4)19(27)25-20-24-17-11-8-15(23-5)12-18(17)26(20)16-9-6-14(22)7-10-16;1-12(20(2,3)4)18(27)25-19-24-15-8-7-14(22-5)10-16(15)26(19)17-9-6-13(21)11-23-17;1-19(2,3)10-17(26)24-18-23-14-7-6-13(21-4)9-15(14)25(18)16-8-5-12(20)11-22-16;1-11(2)12(3)18(26)24-19-23-15-7-6-14(21-4)9-16(15)25(19)17-8-5-13(20)10-22-17;1-11(23)18(2,3)16(24)21-17-20-14-9-8-12(19-4)10-15(14)22(17)13-6-5-7-13/h6-13H,1-4H3,(H,24,25,27);6-12H,1-4H3,(H,24,25,27);5-9,11H,10H2,1-3H3,(H,23,24,26);5-12H,1-3H3,(H,23,24,26);8-11,13,23H,5-7H2,1-3H3,(H,20,21,24)/t13-;12-;;12-;/m11.0./s1.

What are the key properties of N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide?

N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide has a molecular weight of 1759.01 g/mol, XLogP of 22.55, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2,2-dimethylbutanamide;(2S)-N-[1-(4-fluorophenyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide;N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3-dimethylbutanamide;(2S)-N-[1-(5-fluoro-2-pyridinyl)-6-isocyanobenzimidazol-2-yl]-2,3,3-trimethylbutanamide is sourced from PubChem (CID 161281621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161281621 — identifiers, structure, computed properties (public domain)

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