(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one

C22H30F2N2O4 — CID 158345332

IUPAC(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CCC(Oc2nc3ccc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C22H30F2N2O4/c1-14(10-15(2)27)12-28-16-4-6-17(7-5-16)30-22-25-19-9-8-18(29-13-21(23)24)11-20(19)26(22)3/h8-9,11,14,16-17,21H,4-7,10,12-13H2,1-3H3/t14-,16?,17?/m1/s1
InChIKeyGRQWPTLFHXEQAF-ODIFPOPNSA-N
MW424.49 g/mol
LogP4.54
Rot. Bonds10

About (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one

(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one (PubChem CID 158345332) has the molecular formula C22H30F2N2O4 and a molecular weight of 424.49 g/mol. Its IUPAC name is (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
PubChem CID158345332
Molecular FormulaC22H30F2N2O4
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CCC(Oc2nc3ccc(OCC(F)F)cc3n2C)CC1
InChIInChI=1S/C22H30F2N2O4/c1-14(10-15(2)27)12-28-16-4-6-17(7-5-16)30-22-25-19-9-8-18(29-13-21(23)24)11-20(19)26(22)3/h8-9,11,14,16-17,21H,4-7,10,12-13H2,1-3H3/t14-,16?,17?/m1/s1
InChIKeyGRQWPTLFHXEQAF-ODIFPOPNSA-N
XLogP4.54
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one (CID 158345332) is (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CCC(Oc2nc3ccc(OCC(F)F)cc3n2C)CC1.
What is the InChIKey of (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one?
The InChIKey is GRQWPTLFHXEQAF-ODIFPOPNSA-N. The full InChI is InChI=1S/C22H30F2N2O4/c1-14(10-15(2)27)12-28-16-4-6-17(7-5-16)30-22-25-19-9-8-18(29-13-21(23)24)11-20(19)26(22)3/h8-9,11,14,16-17,21H,4-7,10,12-13H2,1-3H3/t14-,16?,17?/m1/s1.
What are the key properties of (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one?
(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one has a molecular weight of 424.49 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 158345332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).