(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C26H20ClF3N2O4 — CID 118285542

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118285542) has the molecular formula C26H20ClF3N2O4 and a molecular weight of 516.90 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 118285542
• Molecular Formula: C26H20ClF3N2O4
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.11
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C26H20ClF3N2O4/c27-18-10-20-19(31-25(32-20)36-22-12-35-23-21(33)11-34-24(22)23)9-17(18)14-6-4-13(5-7-14)15-2-1-3-16(8-15)26(28,29)30/h1-10,21-24,33H,11-12H2,(H,31,32)/t21-,22-,23-,24-/m1/s1
• InChIKey: KQFVEISCQCBMAS-MOUTVQLLSA-N
• XLogP: 5.47
• TPSA: 76.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118285542) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-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]2Oc1nc2cc(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is KQFVEISCQCBMAS-MOUTVQLLSA-N. The full InChI is InChI=1S/C26H20ClF3N2O4/c27-18-10-20-19(31-25(32-20)36-22-12-35-23-21(33)11-34-24(22)23)9-17(18)14-6-4-13(5-7-14)15-2-1-3-16(8-15)26(28,29)30/h1-10,21-24,33H,11-12H2,(H,31,32)/t21-,22-,23-,24-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 516.90 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118285542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).