4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide

C28H26ClN3O4 — CID 144579622

IUPAC4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3cc4nc(OC5CO[C@@H]6CCO[C@]56C)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O4/c1-28-24(11-12-35-28)34-15-25(28)36-27-31-22-13-20(21(29)14-23(22)32-27)18-7-3-16(4-8-18)17-5-9-19(10-6-17)26(33)30-2/h3-10,13-14,24-25H,11-12,15H2,1-2H3,(H,30,33)(H,31,32)/t24-,25?,28+/m1/s1
InChIKeyLFKWDGIYFPSGNQ-CTGOOGPZSA-N
MW503.99 g/mol
LogP5.24
Rot. Bonds5

About 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide

4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (PubChem CID 144579622) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
PubChem CID144579622
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Name4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3cc4nc(OC5CO[C@@H]6CCO[C@]56C)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O4/c1-28-24(11-12-35-28)34-15-25(28)36-27-31-22-13-20(21(29)14-23(22)32-27)18-7-3-16(4-8-18)17-5-9-19(10-6-17)26(33)30-2/h3-10,13-14,24-25H,11-12,15H2,1-2H3,(H,30,33)(H,31,32)/t24-,25?,28+/m1/s1
InChIKeyLFKWDGIYFPSGNQ-CTGOOGPZSA-N
XLogP5.24
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
CID 139504880
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 162426198
2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]amino]ethyl-trimethylazanium;hydrogen carbonate
CID 162426084
(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzoyl]-[(oxo-λ5-phosphanylidyne)methyl]amino]methylphosphonic acid
CID 168877555
2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 139504944
4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide
CID 121458813
2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 157387506
(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 149374507
(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90059395
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde
CID 162426206
methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 59267657

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide (CID 144579622) is 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(-c3cc4nc(OC5CO[C@@H]6CCO[C@]56C)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
The InChIKey is LFKWDGIYFPSGNQ-CTGOOGPZSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-28-24(11-12-35-28)34-15-25(28)36-27-31-22-13-20(21(29)14-23(22)32-27)18-7-3-16(4-8-18)17-5-9-19(10-6-17)26(33)30-2/h3-10,13-14,24-25H,11-12,15H2,1-2H3,(H,30,33)(H,31,32)/t24-,25?,28+/m1/s1.
What are the key properties of 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide?
4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide has a molecular weight of 503.99 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(3aR,6aS)-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 144579622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).