(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C25H20F2N2O4 — CID 118285495

IUPAC(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1
InChIInChI=1S/C25H20F2N2O4/c26-16-10-17-22(29-25(28-17)33-19-12-32-23-18(30)11-31-24(19)23)21(27)20(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,23-24,30H,11-12H2,(H,28,29)/t18-,19-,23+,24+/m0/s1
InChIKeyAUPIJQLQVFQRMT-IZORYLLQSA-N
MW450.44 g/mol
LogP4.08
Rot. Bonds4

About (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118285495) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118285495
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1
InChIInChI=1S/C25H20F2N2O4/c26-16-10-17-22(29-25(28-17)33-19-12-32-23-18(30)11-31-24(19)23)21(27)20(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,23-24,30H,11-12H2,(H,28,29)/t18-,19-,23+,24+/m0/s1
InChIKeyAUPIJQLQVFQRMT-IZORYLLQSA-N
XLogP4.08
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
CID 118285513
(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285572
[4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 123620469
(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285564
2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol
CID 118640066
(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285496
6-[[2-(4-phenylphenyl)-7H-purin-8-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123823181
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(2-fluoro-4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067402
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazole
CID 139504643
6-[[6-chloro-5-(3-fluoro-4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123710273
(2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 139505115
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118285495) is (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is AUPIJQLQVFQRMT-IZORYLLQSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c26-16-10-17-22(29-25(28-17)33-19-12-32-23-18(30)11-31-24(19)23)21(27)20(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,23-24,30H,11-12H2,(H,28,29)/t18-,19-,23+,24+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 450.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118285495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).