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

C27H23F2N5O4 — CID 73335449

IUPAC(2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6cncn6)cc5)cc4)c(F)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C27H23F2N5O4/c28-20-10-21-26(33-27(32-21)38-19-9-22(36)23(11-35)37-12-19)25(29)24(20)17-3-1-15(2-4-17)16-5-7-18(8-6-16)34-14-30-13-31-34/h1-8,10,13-14,19,22-23,35-36H,9,11-12H2,(H,32,33)/t19-,22+,23-/m1/s1
InChIKeyVNJPRMMYFFGCBU-WTIAFYNJSA-N
MW519.51 g/mol
LogP3.65
Rot. Bonds6

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

(2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 73335449) has the molecular formula C27H23F2N5O4 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID73335449
Molecular FormulaC27H23F2N5O4
Molecular Weight519.51 g/mol
Exact Mass519.17
IUPAC Name(2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6cncn6)cc5)cc4)c(F)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C27H23F2N5O4/c28-20-10-21-26(33-27(32-21)38-19-9-22(36)23(11-35)37-12-19)25(29)24(20)17-3-1-15(2-4-17)16-5-7-18(8-6-16)34-14-30-13-31-34/h1-8,10,13-14,19,22-23,35-36H,9,11-12H2,(H,32,33)/t19-,22+,23-/m1/s1
InChIKeyVNJPRMMYFFGCBU-WTIAFYNJSA-N
XLogP3.65
TPSA118.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 73335449) is (2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]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-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is OC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6cncn6)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-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is VNJPRMMYFFGCBU-WTIAFYNJSA-N. The full InChI is InChI=1S/C27H23F2N5O4/c28-20-10-21-26(33-27(32-21)38-19-9-22(36)23(11-35)37-12-19)25(29)24(20)17-3-1-15(2-4-17)16-5-7-18(8-6-16)34-14-30-13-31-34/h1-8,10,13-14,19,22-23,35-36H,9,11-12H2,(H,32,33)/t19-,22+,23-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
(2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 519.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 73335449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).