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

C27H21F2N5O3 — CID 139504643

About 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

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 (PubChem CID 139504643) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139504643
• Molecular Formula: C27H21F2N5O3
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.16
• IUPAC Name: 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
• SMILES: Fc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2c(F)c1-c1ccc(-c2ccc(-n3ccnn3)cc2)cc1
• InChI: InChI=1S/C27H21F2N5O3/c28-19-13-20-25(32-27(31-20)37-22-14-36-21-9-12-35-26(21)22)24(29)23(19)17-3-1-15(2-4-17)16-5-7-18(8-6-16)34-11-10-30-33-34/h1-8,10-11,13,21-22,26H,9,12,14H2,(H,31,32)/t21-,22?,26+/m1/s1
• InChIKey: PNBHSGNYOQVBOD-MXXUUHNBSA-N
• XLogP: 4.69
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Fc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2c(F)c1-c1ccc(-c2ccc(-n3ccnn3)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is PNBHSGNYOQVBOD-MXXUUHNBSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c28-19-13-20-25(32-27(31-20)37-22-14-36-21-9-12-35-26(21)22)24(29)23(19)17-3-1-15(2-4-17)16-5-7-18(8-6-16)34-11-10-30-33-34/h1-8,10-11,13,21-22,26H,9,12,14H2,(H,31,32)/t21-,22?,26+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 501.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139504643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).