2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole

C27H22ClF3N6O — CID 53241509

IUPAC2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(CC3CCCC3c3ccc(Cl)cc3OCc3ccc(-c4nn[nH]n4)cc3F)[nH]c2cc1F
InChIInChI=1S/C27H22ClF3N6O/c28-17-6-7-19(25(10-17)38-13-16-5-4-15(8-20(16)29)27-34-36-37-35-27)18-3-1-2-14(18)9-26-32-23-11-21(30)22(31)12-24(23)33-26/h4-8,10-12,14,18H,1-3,9,13H2,(H,32,33)(H,34,35,36,37)
InChIKeyGBWWAKKMZTVDDQ-UHFFFAOYSA-N
MW538.96 g/mol
LogP6.52
Rot. Bonds7

About 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole

2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole (PubChem CID 53241509) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole
PubChem CID53241509
Molecular FormulaC27H22ClF3N6O
Molecular Weight538.96 g/mol
Exact Mass538.15
IUPAC Name2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(CC3CCCC3c3ccc(Cl)cc3OCc3ccc(-c4nn[nH]n4)cc3F)[nH]c2cc1F
InChIInChI=1S/C27H22ClF3N6O/c28-17-6-7-19(25(10-17)38-13-16-5-4-15(8-20(16)29)27-34-36-37-35-27)18-3-1-2-14(18)9-26-32-23-11-21(30)22(31)12-24(23)33-26/h4-8,10-12,14,18H,1-3,9,13H2,(H,32,33)(H,34,35,36,37)
InChIKeyGBWWAKKMZTVDDQ-UHFFFAOYSA-N
XLogP6.52
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[4-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclohexyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 51040331
2-[[2-[4-chloro-2-[(2-chlorophenyl)methoxy]phenyl]cyclohexyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 51039905
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 58209248
2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041168
5,6-difluoro-2-[4-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazole
CID 166873259
5-(3,4-difluorophenyl)-2H-tetrazole
CID 43658630
5-[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-tetrazole
CID 132593225
2-[(4-chlorophenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 60979188
5-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2H-tetrazole
CID 132593233
5-[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-tetrazole
CID 132593025
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
CID 167003225
5-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2H-tetrazole
CID 155154155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole (CID 53241509) is 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole is Fc1cc2nc(CC3CCCC3c3ccc(Cl)cc3OCc3ccc(-c4nn[nH]n4)cc3F)[nH]c2cc1F.
What is the InChIKey of 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole?
The InChIKey is GBWWAKKMZTVDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c28-17-6-7-19(25(10-17)38-13-16-5-4-15(8-20(16)29)27-34-36-37-35-27)18-3-1-2-14(18)9-26-32-23-11-21(30)22(31)12-24(23)33-26/h4-8,10-12,14,18H,1-3,9,13H2,(H,32,33)(H,34,35,36,37).
What are the key properties of 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole?
2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole has a molecular weight of 538.96 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 53241509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).