N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

C95H116ClF6N19O7 — CID 158882489

About N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 158882489) has the molecular formula C95H116ClF6N19O7 and a molecular weight of 1785.54 g/mol. Its IUPAC name is N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 158882489
• Molecular Formula: C95H116ClF6N19O7
• Molecular Weight: 1785.54 g/mol
• Exact Mass: 1783.89
• IUPAC Name: N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1nc2c(Cl)cc(C#N)cc2n1C1CCC1.CC(C)(C)CC(=O)Nc1nc2cccc(OC(F)(F)F)c2n1C1CCC1.[C-]#[N+]c1cc(F)c2nc(NC(=O)CC(C)(C)C)n(C(C)(C)C)c2c1.[C-]#[N+]c1cc(OC(F)F)c2nc(NC(=O)CC(C)(C)C)n(C3(C)CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C3CC3)n(C3(C)CCC3)c2c1
• InChI: InChI=1S/C21H26N4O.C20H24F2N4O2.C18H21ClN4O.C18H22F3N3O2.C18H23FN4O/c1-20(2,14-6-7-14)13-18(26)24-19-23-16-9-8-15(22-4)12-17(16)25(19)21(3)10-5-11-21;1-19(2,3)11-15(27)24-18-25-16-13(26(18)20(4)7-6-8-20)9-12(23-5)10-14(16)28-17(21)22;1-18(2,3)9-15(24)21-17-22-16-13(19)7-11(10-20)8-14(16)23(17)12-5-4-6-12;1-17(2,3)10-14(25)23-16-22-12-8-5-9-13(26-18(19,20)21)15(12)24(16)11-6-4-7-11;1-17(2,3)10-14(24)21-16-22-15-12(19)8-11(20-7)9-13(15)23(16)18(4,5)6/h8-9,12,14H,5-7,10-11,13H2,1-3H3,(H,23,24,26);9-10,17H,6-8,11H2,1-4H3,(H,24,25,27);7-8,12H,4-6,9H2,1-3H3,(H,21,22,24);5,8-9,11H,4,6-7,10H2,1-3H3,(H,22,23,25);8-9H,10H2,1-6H3,(H,21,22,24)
• InChIKey: JDEVFBMDKRYABK-UHFFFAOYSA-N
• XLogP: 25.26
• TPSA: 289.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.54
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 158882489) is N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2c(Cl)cc(C#N)cc2n1C1CCC1.CC(C)(C)CC(=O)Nc1nc2cccc(OC(F)(F)F)c2n1C1CCC1.[C-]#[N+]c1cc(F)c2nc(NC(=O)CC(C)(C)C)n(C(C)(C)C)c2c1.[C-]#[N+]c1cc(OC(F)F)c2nc(NC(=O)CC(C)(C)C)n(C3(C)CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C3CC3)n(C3(C)CCC3)c2c1.

What is the InChIKey of N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?

The InChIKey is JDEVFBMDKRYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.C20H24F2N4O2.C18H21ClN4O.C18H22F3N3O2.C18H23FN4O/c1-20(2,14-6-7-14)13-18(26)24-19-23-16-9-8-15(22-4)12-17(16)25(19)21(3)10-5-11-21;1-19(2,3)11-15(27)24-18-25-16-13(26(18)20(4)7-6-8-20)9-12(23-5)10-14(16)28-17(21)22;1-18(2,3)9-15(24)21-17-22-16-13(19)7-11(10-20)8-14(16)23(17)12-5-4-6-12;1-17(2,3)10-14(25)23-16-22-12-8-5-9-13(26-18(19,20)21)15(12)24(16)11-6-4-7-11;1-17(2,3)10-14(24)21-16-22-15-12(19)8-11(20-7)9-13(15)23(16)18(4,5)6/h8-9,12,14H,5-7,10-11,13H2,1-3H3,(H,23,24,26);9-10,17H,6-8,11H2,1-4H3,(H,24,25,27);7-8,12H,4-6,9H2,1-3H3,(H,21,22,24);5,8-9,11H,4,6-7,10H2,1-3H3,(H,22,23,25);8-9H,10H2,1-6H3,(H,21,22,24).

What are the key properties of N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?

N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 1785.54 g/mol, XLogP of 25.26, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butyl-4-fluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(4-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide;N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide;3-cyclopropyl-N-[6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methylbutanamide;N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 158882489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).