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

C26H20ClF3N6O — CID 58209248

IUPAC2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
SMILESFc1cc2nc(-c3ccc(Cl)cc3OCC3CCC3)n(Cc3ccc(-c4nn[nH]n4)cc3F)c2cc1F
InChIInChI=1S/C26H20ClF3N6O/c27-17-6-7-18(24(9-17)37-13-14-2-1-3-14)26-31-22-10-20(29)21(30)11-23(22)36(26)12-16-5-4-15(8-19(16)28)25-32-34-35-33-25/h4-11,14H,1-3,12-13H2,(H,32,33,34,35)
InChIKeyYVLOJYPFPKBYLV-UHFFFAOYSA-N
MW524.93 g/mol
LogP6.18
Rot. Bonds7

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

2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole (PubChem CID 58209248) has the molecular formula C26H20ClF3N6O and a molecular weight of 524.93 g/mol. Its IUPAC name is 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
PubChem CID58209248
Molecular FormulaC26H20ClF3N6O
Molecular Weight524.93 g/mol
Exact Mass524.13
IUPAC Name2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
SMILESFc1cc2nc(-c3ccc(Cl)cc3OCC3CCC3)n(Cc3ccc(-c4nn[nH]n4)cc3F)c2cc1F
InChIInChI=1S/C26H20ClF3N6O/c27-17-6-7-18(24(9-17)37-13-14-2-1-3-14)26-31-22-10-20(29)21(30)11-23(22)36(26)12-16-5-4-15(8-19(16)28)25-32-34-35-33-25/h4-11,14H,1-3,12-13H2,(H,32,33,34,35)
InChIKeyYVLOJYPFPKBYLV-UHFFFAOYSA-N
XLogP6.18
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041168
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole
CID 123502214
4-[[2-[2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 67050093
2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041840
4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 58209259
4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
CID 67083024
2-[[2-[4-chloro-2-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]cyclopentyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 53241509
4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 67049870
2-(4-chlorophenyl)-1-[1-cyclohexyl-2-methyl-2-[4-(2H-tetrazol-5-yl)phenoxy]propyl]-5,6-difluorobenzimidazole
CID 46185716
methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
CID 67049949
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 53326213
N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline
CID 46183253

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
The IUPAC name of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole (CID 58209248) is 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
The canonical SMILES for 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole is Fc1cc2nc(-c3ccc(Cl)cc3OCC3CCC3)n(Cc3ccc(-c4nn[nH]n4)cc3F)c2cc1F.
What is the InChIKey of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
The InChIKey is YVLOJYPFPKBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O/c27-17-6-7-18(24(9-17)37-13-14-2-1-3-14)26-31-22-10-20(29)21(30)11-23(22)36(26)12-16-5-4-15(8-19(16)28)25-32-34-35-33-25/h4-11,14H,1-3,12-13H2,(H,32,33,34,35).
What are the key properties of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole?
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole has a molecular weight of 524.93 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 58209248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).