(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one

C22H28F4N2O4 — CID 159375943

IUPAC(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one
SMILESCC(=O)C[C@@H](C)CC[C@@H]1CC[C@@H](Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CO1
InChIInChI=1S/C22H28F4N2O4/c1-12(8-13(2)29)4-5-14-6-7-15(10-30-14)32-22-27-20-16(23)9-17(31-11-18(24)25)19(26)21(20)28(22)3/h9,12,14-15,18H,4-8,10-11H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyLKHWZZWQBSUJLG-NWANDNLSSA-N
MW460.47 g/mol
LogP4.82
Rot. Bonds10

About (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one

(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one (PubChem CID 159375943) has the molecular formula C22H28F4N2O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one.

Molecular Properties

Compound Name(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one
PubChem CID159375943
Molecular FormulaC22H28F4N2O4
Molecular Weight460.47 g/mol
Exact Mass460.20
IUPAC Name(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one
SMILESCC(=O)C[C@@H](C)CC[C@@H]1CC[C@@H](Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CO1
InChIInChI=1S/C22H28F4N2O4/c1-12(8-13(2)29)4-5-14-6-7-15(10-30-14)32-22-27-20-16(23)9-17(31-11-18(24)25)19(26)21(20)28(22)3/h9,12,14-15,18H,4-8,10-11H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyLKHWZZWQBSUJLG-NWANDNLSSA-N
XLogP4.82
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one with MolForge

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Related Compounds

(4S)-6-[(2R,5S)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-5,5-difluoro-4-methylhexan-2-one
CID 158346341
(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
N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide
CID 122498131
(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
CID 158345332
N-[(2S)-1-[4-[6-(3,3-difluorocyclobutyl)oxy-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497878
N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide
CID 148841214
N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 134357800
(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one
CID 159763849
7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methyl-2-[4-[(2S)-2-(sulfamoylamino)propoxy]cyclohexyl]oxybenzimidazole
CID 134357802
N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497914
N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497871
[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
CID 134357666

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one?
The IUPAC name of (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one (CID 159375943) is (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one.
What is the SMILES notation for (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one?
The canonical SMILES for (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one is CC(=O)C[C@@H](C)CC[C@@H]1CC[C@@H](Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CO1.
What is the InChIKey of (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one?
The InChIKey is LKHWZZWQBSUJLG-NWANDNLSSA-N. The full InChI is InChI=1S/C22H28F4N2O4/c1-12(8-13(2)29)4-5-14-6-7-15(10-30-14)32-22-27-20-16(23)9-17(31-11-18(24)25)19(26)21(20)28(22)3/h9,12,14-15,18H,4-8,10-11H2,1-3H3/t12-,14+,15+/m0/s1.
What are the key properties of (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one?
(4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one has a molecular weight of 460.47 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(2R,5R)-5-[6-(2,2-difluoroethoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxyoxan-2-yl]-4-methylhexan-2-one is sourced from PubChem (CID 159375943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).