N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)

C97H111F8N19O11 — CID 158974651

About N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)

N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) (PubChem CID 158974651) has the molecular formula C97H111F8N19O11 and a molecular weight of 1871.06 g/mol. Its IUPAC name is N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide).

Molecular Properties

• Compound Name: N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)
• PubChem CID: 158974651
• Molecular Formula: C97H111F8N19O11
• Molecular Weight: 1871.06 g/mol
• Exact Mass: 1869.86
• IUPAC Name: N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)
• SMILES: CC(C)(O)CC(=O)Nc1nc2c(C(F)(F)F)cc(C(C)(C)O)cc2n1C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1(C)CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1(C)CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(O)(CC)CF)n2C1(C)CCC1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@@](C)(O)c3ccccc3F)n(C3CCC3)c2c1
• InChI: InChI=1S/C22H21FN4O2.C20H26F3N3O3.C19H22F2N4O2.2C18H21FN4O2/c1-22(29,16-8-3-4-9-17(16)23)13-20(28)26-21-25-18-11-10-14(24-2)12-19(18)27(21)15-6-5-7-15;1-18(2,28)10-15(27)24-17-25-16-13(20(21,22)23)8-11(19(3,4)29)9-14(16)26(17)12-6-5-7-12;1-4-19(27,11-20)10-16(26)24-17-23-14-8-12(21)13(22-3)9-15(14)25(17)18(2)6-5-7-18;2*1-17(2,25)10-15(24)22-16-21-13-8-11(19)12(20-4)9-14(13)23(16)18(3)6-5-7-18/h3-4,8-12,15,29H,5-7,13H2,1H3,(H,25,26,28);8-9,12,28-29H,5-7,10H2,1-4H3,(H,24,25,27);8-9,27H,4-7,10-11H2,1-2H3,(H,23,24,26);2*8-9,25H,5-7,10H2,1-3H3,(H,21,22,24)/t22-;;;;/m1..../s1
• InChIKey: JOFVLHLLUUWKGC-VTTXPQSASA-N
• XLogP: 20.31
• TPSA: 373.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.06
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

The IUPAC name of N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) (CID 158974651) is N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide).

What is the SMILES notation for N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

The canonical SMILES for N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) is CC(C)(O)CC(=O)Nc1nc2c(C(F)(F)F)cc(C(C)(C)O)cc2n1C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1(C)CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1(C)CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(O)(CC)CF)n2C1(C)CCC1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@@](C)(O)c3ccccc3F)n(C3CCC3)c2c1.

What is the InChIKey of N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

The InChIKey is JOFVLHLLUUWKGC-VTTXPQSASA-N. The full InChI is InChI=1S/C22H21FN4O2.C20H26F3N3O3.C19H22F2N4O2.2C18H21FN4O2/c1-22(29,16-8-3-4-9-17(16)23)13-20(28)26-21-25-18-11-10-14(24-2)12-19(18)27(21)15-6-5-7-15;1-18(2,28)10-15(27)24-17-25-16-13(20(21,22)23)8-11(19(3,4)29)9-14(16)26(17)12-6-5-7-12;1-4-19(27,11-20)10-16(26)24-17-23-14-8-12(21)13(22-3)9-15(14)25(17)18(2)6-5-7-18;2*1-17(2,25)10-15(24)22-16-21-13-8-11(19)12(20-4)9-14(13)23(16)18(3)6-5-7-18/h3-4,8-12,15,29H,5-7,13H2,1H3,(H,25,26,28);8-9,12,28-29H,5-7,10H2,1-4H3,(H,24,25,27);8-9,27H,4-7,10-11H2,1-2H3,(H,23,24,26);2*8-9,25H,5-7,10H2,1-3H3,(H,21,22,24)/t22-;;;;/m1..../s1.

What are the key properties of N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) has a molecular weight of 1871.06 g/mol, XLogP of 20.31, 24 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3R)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-[5-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) is sourced from PubChem (CID 158974651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).