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

C107H123Cl3F7N23O13 — CID 160992809

IUPACN-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)Nc1nc2c(C(F)(F)F)cc(C(C)(C)O)cc2n1C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(O)(CC)CF)n2C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(O)(CC)CF)n2C1CCC1
InChIInChI=1S/C20H26F3N3O3.C18H20ClFN4O2.C18H20F2N4O2.2C17H19ClN4O2.C17H19FN4O2/c1-18(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;1-3-18(26,10-20)9-16(25)23-17-22-14-7-12(19)13(21-2)8-15(14)24(17)11-5-4-6-11;1-3-18(26,10-19)9-16(25)23-17-22-14-7-12(20)13(21-2)8-15(14)24(17)11-5-4-6-11;3*1-17(2,24)9-15(23)21-16-20-13-7-11(18)12(19-3)8-14(13)22(16)10-5-4-6-10/h8-9,12,28-29H,5-7,10H2,1-4H3,(H,24,25,27);2*7-8,11,26H,3-6,9-10H2,1H3,(H,22,23,25);3*7-8,10,24H,4-6,9H2,1-2H3,(H,20,21,23)
InChIKeyTUWBHPLXNDSDNP-UHFFFAOYSA-N
MW2178.65 g/mol
LogP24.08
Rot. Bonds29

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

N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 160992809) has the molecular formula C107H123Cl3F7N23O13 and a molecular weight of 2178.65 g/mol. Its IUPAC name is N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
PubChem CID160992809
Molecular FormulaC107H123Cl3F7N23O13
Molecular Weight2178.65 g/mol
Exact Mass2175.86
IUPAC NameN-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
SMILESCC(C)(O)CC(=O)Nc1nc2c(C(F)(F)F)cc(C(C)(C)O)cc2n1C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(O)(CC)CF)n2C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(O)(CC)CF)n2C1CCC1
InChIInChI=1S/C20H26F3N3O3.C18H20ClFN4O2.C18H20F2N4O2.2C17H19ClN4O2.C17H19FN4O2/c1-18(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;1-3-18(26,10-20)9-16(25)23-17-22-14-7-12(19)13(21-2)8-15(14)24(17)11-5-4-6-11;1-3-18(26,10-19)9-16(25)23-17-22-14-7-12(20)13(21-2)8-15(14)24(17)11-5-4-6-11;3*1-17(2,24)9-15(23)21-16-20-13-7-11(18)12(19-3)8-14(13)22(16)10-5-4-6-10/h8-9,12,28-29H,5-7,10H2,1-4H3,(H,24,25,27);2*7-8,11,26H,3-6,9-10H2,1H3,(H,22,23,25);3*7-8,10,24H,4-6,9H2,1-2H3,(H,20,21,23)
InChIKeyTUWBHPLXNDSDNP-UHFFFAOYSA-N
XLogP24.08
TPSA444.93 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002178.65
LogP ≤ 524.08
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide (CID 160992809) is N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)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(cc1Cl)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1Cl)nc(NC(=O)CC(O)(CC)CF)n2C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(C)(C)O)n2C1CCC1.[C-]#[N+]c1cc2c(cc1F)nc(NC(=O)CC(O)(CC)CF)n2C1CCC1.
What is the InChIKey of N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?
The InChIKey is TUWBHPLXNDSDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.C18H20ClFN4O2.C18H20F2N4O2.2C17H19ClN4O2.C17H19FN4O2/c1-18(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;1-3-18(26,10-20)9-16(25)23-17-22-14-7-12(19)13(21-2)8-15(14)24(17)11-5-4-6-11;1-3-18(26,10-19)9-16(25)23-17-22-14-7-12(20)13(21-2)8-15(14)24(17)11-5-4-6-11;3*1-17(2,24)9-15(23)21-16-20-13-7-11(18)12(19-3)8-14(13)22(16)10-5-4-6-10/h8-9,12,28-29H,5-7,10H2,1-4H3,(H,24,25,27);2*7-8,11,26H,3-6,9-10H2,1H3,(H,22,23,25);3*7-8,10,24H,4-6,9H2,1-2H3,(H,20,21,23).
What are the key properties of N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?
N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 2178.65 g/mol, XLogP of 24.08, 29 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;bis(N-(5-chloro-1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-(fluoromethyl)-3-hydroxypentanamide;N-(1-cyclobutyl-5-fluoro-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide;N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 160992809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).