(2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol

C28H27F2N3O5 — CID 73332557

IUPAC(2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C28H27F2N3O5/c29-19-11-20-26(33-28(32-20)38-23-14-37-22(13-34)27(23)35)25(30)24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)21-12-31-9-10-36-21/h1-8,11,21-23,27,31,34-35H,9-10,12-14H2,(H,32,33)/t21?,22-,23-,27-/m1/s1
InChIKeyRBYSBHSKHGQITK-RTNCKUFBSA-N
MW523.54 g/mol
LogP3.34
Rot. Bonds6

About (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 73332557) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID73332557
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
IUPAC Name(2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C28H27F2N3O5/c29-19-11-20-26(33-28(32-20)38-23-14-37-22(13-34)27(23)35)25(30)24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)21-12-31-9-10-36-21/h1-8,11,21-23,27,31,34-35H,9-10,12-14H2,(H,32,33)/t21?,22-,23-,27-/m1/s1
InChIKeyRBYSBHSKHGQITK-RTNCKUFBSA-N
XLogP3.34
TPSA108.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

2-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-ylmethyl)-1H-benzoimidazole
CID 10837761
2-[3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-propyl]-1H-benzoimidazole
CID 11799260
2-[4-(1H-benzimidazol-2-yl)phenyl]morpholine
CID 71656319
(2S)-2-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]morpholine
CID 71656321
(2S)-2-[4-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]morpholine
CID 71656420
(2R)-2-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]morpholine
CID 71656421
(2S)-2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]morpholine
CID 71656422
(2S)-2-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]morpholine
CID 71656896
(2R)-2-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]morpholine
CID 71656897
US9540364, example 15
CID 73211766
US9540364, example 16
CID 73332406
US9540364, example 21
CID 73332407

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (CID 73332557) is (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.
What is the InChIKey of (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is RBYSBHSKHGQITK-RTNCKUFBSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c29-19-11-20-26(33-28(32-20)38-23-14-37-22(13-34)27(23)35)25(30)24(19)18-7-3-16(4-8-18)15-1-5-17(6-2-15)21-12-31-9-10-36-21/h1-8,11,21-23,27,31,34-35H,9-10,12-14H2,(H,32,33)/t21?,22-,23-,27-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 523.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 73332557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).