(4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one

C45H60F8N4O10S — CID 161305899

About (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one

(4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one (PubChem CID 161305899) has the molecular formula C45H60F8N4O10S and a molecular weight of 1001.04 g/mol. Its IUPAC name is (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one.

Molecular Properties

• Compound Name: (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one
• PubChem CID: 161305899
• Molecular Formula: C45H60F8N4O10S
• Molecular Weight: 1001.04 g/mol
• Exact Mass: 1000.39
• IUPAC Name: (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one
• SMILES: CC(=O)C[C@@H](C)COC1CCC(O)CC1.CC(=O)C[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1.Cn1c(S(C)(=O)=O)nc2c(F)cc(OCC(F)F)c(F)c21
• InChI: InChI=1S/C22H28F4N2O4.C12H22O3.C11H10F4N2O3S/c1-12(8-13(2)29)10-30-14-4-6-15(7-5-14)32-22-27-20-16(23)9-17(31-11-18(24)25)19(26)21(20)28(22)3;1-9(7-10(2)13)8-15-12-5-3-11(14)4-6-12;1-17-10-8(15)6(20-4-7(13)14)3-5(12)9(10)16-11(17)21(2,18)19/h9,12,14-15,18H,4-8,10-11H2,1-3H3;9,11-12,14H,3-8H2,1-2H3;3,7H,4H2,1-2H3/t12-,14?,15?;9-,11?,12?;/m11./s1
• InChIKey: VIFXIBDMSHFYAT-WNHZDGGNSA-N
• XLogP: 8.64
• TPSA: 170.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.04
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one?

The IUPAC name of (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one (CID 161305899) is (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one.

What is the SMILES notation for (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one?

The canonical SMILES for (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CCC(O)CC1.CC(=O)C[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CC1.Cn1c(S(C)(=O)=O)nc2c(F)cc(OCC(F)F)c(F)c21.

What is the InChIKey of (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one?

The InChIKey is VIFXIBDMSHFYAT-WNHZDGGNSA-N. The full InChI is InChI=1S/C22H28F4N2O4.C12H22O3.C11H10F4N2O3S/c1-12(8-13(2)29)10-30-14-4-6-15(7-5-14)32-22-27-20-16(23)9-17(31-11-18(24)25)19(26)21(20)28(22)3;1-9(7-10(2)13)8-15-12-5-3-11(14)4-6-12;1-17-10-8(15)6(20-4-7(13)14)3-5(12)9(10)16-11(17)21(2,18)19/h9,12,14-15,18H,4-8,10-11H2,1-3H3;9,11-12,14H,3-8H2,1-2H3;3,7H,4H2,1-2H3/t12-,14?,15?;9-,11?,12?;/m11./s1.

What are the key properties of (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one?

(4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one has a molecular weight of 1001.04 g/mol, XLogP of 8.64, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[4-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one;6-(2,2-difluoroethoxy)-4,7-difluoro-1-methyl-2-methylsulfonylbenzimidazole;(4R)-5-(4-hydroxycyclohexyl)oxy-4-methylpentan-2-one is sourced from PubChem (CID 161305899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).