bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide

C111H139F5N22O15 — CID 161095634

IUPACbis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
SMILESCCC(O)(CF)CC(=O)Nc1nc2cc(OC)c(C3CC3)cc2n1C1CCC1.COc1cc2nc(NC(=O)CC(C)(C)O)n(C3CCC3)c2cc1C1CC1.[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC(C)(C)O)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1F.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1F.[C-]#[N+]c1ccc2nc(NC(=O)CC(O)(CC)CF)n(C3CCC3)c2c1F
InChIInChI=1S/C21H28FN3O3.C20H27N3O3.C18H20F2N4O2.C18H22N4O3.2C17H21FN4O2/c1-3-21(27,12-22)11-19(26)24-20-23-16-10-18(28-2)15(13-7-8-13)9-17(16)25(20)14-5-4-6-14;1-20(2,25)11-18(24)22-19-21-15-10-17(26-3)14(12-7-8-12)9-16(15)23(19)13-5-4-6-13;1-3-18(26,10-19)9-14(25)23-17-22-13-8-7-12(21-2)15(20)16(13)24(17)11-5-4-6-11;1-18(2,24)10-15(23)20-17-21-16-13(22(17)12-6-5-7-12)8-11(19-3)9-14(16)25-4;2*1-16(2,3)22-14-11(8-7-10(19-6)13(14)18)20-15(22)21-12(23)9-17(4,5)24/h9-10,13-14,27H,3-8,11-12H2,1-2H3,(H,23,24,26);9-10,12-13,25H,4-8,11H2,1-3H3,(H,21,22,24);7-8,11,26H,3-6,9-10H2,1H3,(H,22,23,25);8-9,12,24H,5-7,10H2,1-2,4H3,(H,20,21,23);2*7-8,24H,9H2,1-5H3,(H,20,21,23)
InChIKeyUHTFZOPXUQXRBY-UHFFFAOYSA-N
MW2116.46 g/mol
LogP22.31
Rot. Bonds31

About bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide

bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide (PubChem CID 161095634) has the molecular formula C111H139F5N22O15 and a molecular weight of 2116.46 g/mol. Its IUPAC name is bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Namebis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
PubChem CID161095634
Molecular FormulaC111H139F5N22O15
Molecular Weight2116.46 g/mol
Exact Mass2115.07
IUPAC Namebis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
SMILESCCC(O)(CF)CC(=O)Nc1nc2cc(OC)c(C3CC3)cc2n1C1CCC1.COc1cc2nc(NC(=O)CC(C)(C)O)n(C3CCC3)c2cc1C1CC1.[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC(C)(C)O)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1F.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1F.[C-]#[N+]c1ccc2nc(NC(=O)CC(O)(CC)CF)n(C3CCC3)c2c1F
InChIInChI=1S/C21H28FN3O3.C20H27N3O3.C18H20F2N4O2.C18H22N4O3.2C17H21FN4O2/c1-3-21(27,12-22)11-19(26)24-20-23-16-10-18(28-2)15(13-7-8-13)9-17(16)25(20)14-5-4-6-14;1-20(2,25)11-18(24)22-19-21-15-10-17(26-3)14(12-7-8-12)9-16(15)23(19)13-5-4-6-13;1-3-18(26,10-19)9-14(25)23-17-22-13-8-7-12(21-2)15(20)16(13)24(17)11-5-4-6-11;1-18(2,24)10-15(23)20-17-21-16-13(22(17)12-6-5-7-12)8-11(19-3)9-14(16)25-4;2*1-16(2,3)22-14-11(8-7-10(19-6)13(14)18)20-15(22)21-12(23)9-17(4,5)24/h9-10,13-14,27H,3-8,11-12H2,1-2H3,(H,23,24,26);9-10,12-13,25H,4-8,11H2,1-3H3,(H,21,22,24);7-8,11,26H,3-6,9-10H2,1H3,(H,22,23,25);8-9,12,24H,5-7,10H2,1-2,4H3,(H,20,21,23);2*7-8,24H,9H2,1-5H3,(H,20,21,23)
InChIKeyUHTFZOPXUQXRBY-UHFFFAOYSA-N
XLogP22.31
TPSA448.03 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.46
LogP ≤ 522.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide with MolForge

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Related Compounds

N-(1-cyclobutyl-7-fluoro-6-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129075871
N-[1-cyclobutyl-6-(difluoromethoxy)-7-fluorobenzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide
CID 159863010
3-cyclobutyl-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxybutanamide
CID 140706446
N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;(3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide;(3S)-N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-(4-methylphenyl)butanamide
CID 158058175
(3S)-N-(3-tert-butyl-5-methylimidazo[4,5-b]pyridin-2-yl)-3-cyclopenta-1,4-dien-1-yl-3-hydroxybutanamide;N-(3-cyclobutyl-6-cyclopropyl-5-methylimidazo[4,5-b]pyridin-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(3-cyclobutyl-6-cyclopropyl-5-methylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-methylbutanamide
CID 158458090
N-(1-tert-butyl-6,7-difluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129064863
N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 153432469
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-cyclobutyl-6-isocyano-5-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 160678768
N-(6-chloro-1-cyclobutyl-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129064902
N-(3-tert-butyl-6-chloro-5-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;N-(3-tert-butyl-6-chloro-5-methylimidazo[4,5-b]pyridin-2-yl)-4-fluoro-3-hydroxy-3-methylpentanamide;N-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-methylbutanamide;N-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;(3S)-N-(3-cyclobutyl-5-methylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 158099395
N-(3-cyclobutyl-5-cyclopropylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-methylbutanamide
CID 130361741
N-(4-chloro-1-cyclobutyl-6-cyclopropylbenzimidazol-2-yl)-4-fluoro-3-(fluoromethyl)-3-hydroxybutanamide
CID 129075885

Frequently Asked Questions

What is the IUPAC name of bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide?
The IUPAC name of bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide (CID 161095634) is bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide?
The canonical SMILES for bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide is CCC(O)(CF)CC(=O)Nc1nc2cc(OC)c(C3CC3)cc2n1C1CCC1.COc1cc2nc(NC(=O)CC(C)(C)O)n(C3CCC3)c2cc1C1CC1.[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC(C)(C)O)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1F.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)O)n(C(C)(C)C)c2c1F.[C-]#[N+]c1ccc2nc(NC(=O)CC(O)(CC)CF)n(C3CCC3)c2c1F.
What is the InChIKey of bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide?
The InChIKey is UHTFZOPXUQXRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.C20H27N3O3.C18H20F2N4O2.C18H22N4O3.2C17H21FN4O2/c1-3-21(27,12-22)11-19(26)24-20-23-16-10-18(28-2)15(13-7-8-13)9-17(16)25(20)14-5-4-6-14;1-20(2,25)11-18(24)22-19-21-15-10-17(26-3)14(12-7-8-12)9-16(15)23(19)13-5-4-6-13;1-3-18(26,10-19)9-14(25)23-17-22-13-8-7-12(21-2)15(20)16(13)24(17)11-5-4-6-11;1-18(2,24)10-15(23)20-17-21-16-13(22(17)12-6-5-7-12)8-11(19-3)9-14(16)25-4;2*1-16(2,3)22-14-11(8-7-10(19-6)13(14)18)20-15(22)21-12(23)9-17(4,5)24/h9-10,13-14,27H,3-8,11-12H2,1-2H3,(H,23,24,26);9-10,12-13,25H,4-8,11H2,1-3H3,(H,21,22,24);7-8,11,26H,3-6,9-10H2,1H3,(H,22,23,25);8-9,12,24H,5-7,10H2,1-2,4H3,(H,20,21,23);2*7-8,24H,9H2,1-5H3,(H,20,21,23).
What are the key properties of bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide?
bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide has a molecular weight of 2116.46 g/mol, XLogP of 22.31, 31 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(1-tert-butyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-cyclopropyl-5-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-(1-cyclobutyl-7-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-6-isocyano-4-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 161095634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).