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

C29H29F2N3O5 — CID 73335446

IUPAC(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(F)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C29H29F2N3O5/c30-21-12-22-28(34-29(33-22)39-20-11-23(36)25(14-35)38-15-20)27(31)26(21)19-7-3-17(4-8-19)16-1-5-18(6-2-16)24-13-32-9-10-37-24/h1-8,12,20,23-25,32,35-36H,9-11,13-15H2,(H,33,34)/t20-,23+,24?,25-/m1/s1
InChIKeyQOMLVPYQTJJVSH-LVZIWVBMSA-N
MW537.56 g/mol
LogP3.73
Rot. Bonds6

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

(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 73335446) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID73335446
Molecular FormulaC29H29F2N3O5
Molecular Weight537.56 g/mol
Exact Mass537.21
IUPAC Name(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(F)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C29H29F2N3O5/c30-21-12-22-28(34-29(33-22)39-20-11-23(36)25(14-35)38-15-20)27(31)26(21)19-7-3-17(4-8-19)16-1-5-18(6-2-16)24-13-32-9-10-37-24/h1-8,12,20,23-25,32,35-36H,9-11,13-15H2,(H,33,34)/t20-,23+,24?,25-/m1/s1
InChIKeyQOMLVPYQTJJVSH-LVZIWVBMSA-N
XLogP3.73
TPSA108.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 73335446) is (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is OC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(F)cc3[nH]2)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is QOMLVPYQTJJVSH-LVZIWVBMSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c30-21-12-22-28(34-29(33-22)39-20-11-23(36)25(14-35)38-15-20)27(31)26(21)19-7-3-17(4-8-19)16-1-5-18(6-2-16)24-13-32-9-10-37-24/h1-8,12,20,23-25,32,35-36H,9-11,13-15H2,(H,33,34)/t20-,23+,24?,25-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 537.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 73335446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).