(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

C22H26F6N2O4 — CID 158346341

IUPAC(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
SMILESCC(=O)C[C@H](C)C(F)(F)C[C@H]1CC[C@H](Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CO1
InChIInChI=1S/C22H26F6N2O4/c1-11(6-12(2)31)22(27,28)8-13-4-5-14(9-32-13)34-21-29-19-15(23)7-16(33-10-17(24)25)18(26)20(19)30(21)3/h7,11,13-14,17H,4-6,8-10H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyGRTVZUSLLNYIQI-YUTCNCBUSA-N
MW496.45 g/mol
LogP5.06
Rot. Bonds10

About (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

(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 (PubChem CID 158346341) has the molecular formula C22H26F6N2O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158346341
Molecular FormulaC22H26F6N2O4
Molecular Weight496.45 g/mol
Exact Mass496.18
IUPAC Name(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
SMILESCC(=O)C[C@H](C)C(F)(F)C[C@H]1CC[C@H](Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CO1
InChIInChI=1S/C22H26F6N2O4/c1-11(6-12(2)31)22(27,28)8-13-4-5-14(9-32-13)34-21-29-19-15(23)7-16(33-10-17(24)25)18(26)20(19)30(21)3/h7,11,13-14,17H,4-6,8-10H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyGRTVZUSLLNYIQI-YUTCNCBUSA-N
XLogP5.06
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C[C@H](C)C(F)(F)C[C@H]1CC[C@H](Oc2nc3c(F)cc(OCC(F)F)c(F)c3n2C)CO1.
What is the InChIKey of (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?
The InChIKey is GRTVZUSLLNYIQI-YUTCNCBUSA-N. The full InChI is InChI=1S/C22H26F6N2O4/c1-11(6-12(2)31)22(27,28)8-13-4-5-14(9-32-13)34-21-29-19-15(23)7-16(33-10-17(24)25)18(26)20(19)30(21)3/h7,11,13-14,17H,4-6,8-10H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.45 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158346341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).