4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole

C28H24ClF3N6O — CID 67083069

IUPAC4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
SMILESFc1cc2c(nc(-c3ccc(-c4nn[nH]n4)c(OCc4ccccc4)c3F)n2CC2CCCCC2)c(Cl)c1F
InChIInChI=1S/C28H24ClF3N6O/c29-22-24(32)20(30)13-21-25(22)33-28(38(21)14-16-7-3-1-4-8-16)18-11-12-19(27-34-36-37-35-27)26(23(18)31)39-15-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14-15H2,(H,34,35,36,37)
InChIKeyGGCAGLUEVQAEQS-UHFFFAOYSA-N
MW552.99 g/mol
LogP7.11
Rot. Bonds7

About 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole

4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole (PubChem CID 67083069) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
PubChem CID67083069
Molecular FormulaC28H24ClF3N6O
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
SMILESFc1cc2c(nc(-c3ccc(-c4nn[nH]n4)c(OCc4ccccc4)c3F)n2CC2CCCCC2)c(Cl)c1F
InChIInChI=1S/C28H24ClF3N6O/c29-22-24(32)20(30)13-21-25(22)33-28(38(21)14-16-7-3-1-4-8-16)18-11-12-19(27-34-36-37-35-27)26(23(18)31)39-15-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14-15H2,(H,34,35,36,37)
InChIKeyGGCAGLUEVQAEQS-UHFFFAOYSA-N
XLogP7.11
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole
CID 67083024
2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluoro-1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041840
1-(cyclohexylmethyl)-5,6-difluoro-2-[2-[(4-methoxyphenyl)methoxy]-3-pyridinyl]benzimidazole
CID 67049968
5-[2,4-bis(phenylmethoxy)phenyl]-2H-tetrazole;hydrate
CID 22010194
3-methoxy-2,6-dimethyl-5-phenylmethoxy-4-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]pyridine
CID 174271702
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 58209248
1,7-dimethyl-5-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methoxy]-3,4-dihydro-2H-1,8-naphthyridine
CID 57152557
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583
7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957966
4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 58209259
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-cyclopentyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 73294924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?
The IUPAC name of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole (CID 67083069) is 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole.
What is the SMILES notation for 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?
The canonical SMILES for 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole is Fc1cc2c(nc(-c3ccc(-c4nn[nH]n4)c(OCc4ccccc4)c3F)n2CC2CCCCC2)c(Cl)c1F.
What is the InChIKey of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?
The InChIKey is GGCAGLUEVQAEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c29-22-24(32)20(30)13-21-25(22)33-28(38(21)14-16-7-3-1-4-8-16)18-11-12-19(27-34-36-37-35-27)26(23(18)31)39-15-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14-15H2,(H,34,35,36,37).
What are the key properties of 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole?
4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole has a molecular weight of 552.99 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(cyclohexylmethyl)-5,6-difluoro-2-[2-fluoro-3-phenylmethoxy-4-(2H-tetrazol-5-yl)phenyl]benzimidazole is sourced from PubChem (CID 67083069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).