N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)

C118H131F13N24O12 — CID 158486796

About N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)

N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) (PubChem CID 158486796) has the molecular formula C118H131F13N24O12 and a molecular weight of 2324.48 g/mol. Its IUPAC name is N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide).

Molecular Properties

• Compound Name: N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)
• PubChem CID: 158486796
• Molecular Formula: C118H131F13N24O12
• Molecular Weight: 2324.48 g/mol
• Exact Mass: 2323.02
• IUPAC Name: N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)
• SMILES: CC(C)(O)CC(=O)Nc1nc2ccc(N3CC(F)(F)C3)c(F)c2n1C1CCC1.C[C@@](O)(CC(=O)Nc1nc2ccc(N3CC(F)(F)C3)c(F)c2n1C1CCC1)c1ccccc1.C[C@](O)(CC(=O)Nc1nc2ccc(N3CC(F)(F)C3)c(F)c2n1C1CCC1)c1ccccc1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C3CC(F)(F)C3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C3CC(F)(F)C3)c2c1
• InChI: InChI=1S/2C24H25F3N4O2.C19H23F3N4O2.2C17H18F2N4O2.C17H22N4O2/c2*1-23(33,15-6-3-2-4-7-15)12-19(32)29-22-28-17-10-11-18(30-13-24(26,27)14-30)20(25)21(17)31(22)16-8-5-9-16;1-18(2,28)8-14(27)24-17-23-12-6-7-13(25-9-19(21,22)10-25)15(20)16(12)26(17)11-4-3-5-11;2*1-16(2,25)9-14(24)22-15-21-12-5-4-10(20-3)6-13(12)23(15)11-7-17(18,19)8-11;1-16(2,3)21-13-9-11(18-6)7-8-12(13)19-15(21)20-14(22)10-17(4,5)23/h2*2-4,6-7,10-11,16,33H,5,8-9,12-14H2,1H3,(H,28,29,32);6-7,11,28H,3-5,8-10H2,1-2H3,(H,23,24,27);2*4-6,11,25H,7-9H2,1-2H3,(H,21,22,24);7-9,23H,10H2,1-5H3,(H,19,20,22)/t2*23-;;;;/m10..../s1
• InChIKey: HIESLUFKKWKQHJ-VQIXRDNSSA-N
• XLogP: 23.39
• TPSA: 425.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2324.48
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

The IUPAC name of N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) (CID 158486796) is N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide).

What is the SMILES notation for N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

The canonical SMILES for N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) is CC(C)(O)CC(=O)Nc1nc2ccc(N3CC(F)(F)C3)c(F)c2n1C1CCC1.C[C@@](O)(CC(=O)Nc1nc2ccc(N3CC(F)(F)C3)c(F)c2n1C1CCC1)c1ccccc1.C[C@](O)(CC(=O)Nc1nc2ccc(N3CC(F)(F)C3)c(F)c2n1C1CCC1)c1ccccc1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C3CC(F)(F)C3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C3CC(F)(F)C3)c2c1.

What is the InChIKey of N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

The InChIKey is HIESLUFKKWKQHJ-VQIXRDNSSA-N. The full InChI is InChI=1S/2C24H25F3N4O2.C19H23F3N4O2.2C17H18F2N4O2.C17H22N4O2/c2*1-23(33,15-6-3-2-4-7-15)12-19(32)29-22-28-17-10-11-18(30-13-24(26,27)14-30)20(25)21(17)31(22)16-8-5-9-16;1-18(2,28)8-14(27)24-17-23-12-6-7-13(25-9-19(21,22)10-25)15(20)16(12)26(17)11-4-3-5-11;2*1-16(2,25)9-14(24)22-15-21-12-5-4-10(20-3)6-13(12)23(15)11-7-17(18,19)8-11;1-16(2,3)21-13-9-11(18-6)7-8-12(13)19-15(21)20-14(22)10-17(4,5)23/h2*2-4,6-7,10-11,16,33H,5,8-9,12-14H2,1H3,(H,28,29,32);6-7,11,28H,3-5,8-10H2,1-2H3,(H,23,24,27);2*4-6,11,25H,7-9H2,1-2H3,(H,21,22,24);7-9,23H,10H2,1-5H3,(H,19,20,22)/t2*23-;;;;/m10..../s1.

What are the key properties of N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide)?

N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) has a molecular weight of 2324.48 g/mol, XLogP of 23.39, 28 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3R)-N-[1-cyclobutyl-6-(3,3-difluoroazetidin-1-yl)-7-fluorobenzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;bis(N-[1-(3,3-difluorocyclobutyl)-6-isocyanobenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide) is sourced from PubChem (CID 158486796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).