2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole

C30H27ClF4N6O — CID 46183019

IUPAC2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole
SMILESCc1cc(-c2nn[nH]n2)cc(C)c1OCC(C1CCC(F)(F)CC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C30H27ClF4N6O/c1-16-11-20(28-37-39-40-38-28)12-17(2)27(16)42-15-26(18-7-9-30(34,35)10-8-18)41-25-14-23(33)22(32)13-24(25)36-29(41)19-3-5-21(31)6-4-19/h3-6,11-14,18,26H,7-10,15H2,1-2H3,(H,37,38,39,40)
InChIKeyONDVQOPMVIPHMI-UHFFFAOYSA-N
MW599.03 g/mol
LogP7.88
Rot. Bonds7

About 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole

2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole (PubChem CID 46183019) has the molecular formula C30H27ClF4N6O and a molecular weight of 599.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole
PubChem CID46183019
Molecular FormulaC30H27ClF4N6O
Molecular Weight599.03 g/mol
Exact Mass598.19
IUPAC Name2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole
SMILESCc1cc(-c2nn[nH]n2)cc(C)c1OCC(C1CCC(F)(F)CC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C30H27ClF4N6O/c1-16-11-20(28-37-39-40-38-28)12-17(2)27(16)42-15-26(18-7-9-30(34,35)10-8-18)41-25-14-23(33)22(32)13-24(25)36-29(41)19-3-5-21(31)6-4-19/h3-6,11-14,18,26H,7-10,15H2,1-2H3,(H,37,38,39,40)
InChIKeyONDVQOPMVIPHMI-UHFFFAOYSA-N
XLogP7.88
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline
CID 46183253
2-(4-chlorophenyl)-1-[1-cyclohexyl-2-methyl-2-[4-(2H-tetrazol-5-yl)phenoxy]propyl]-5,6-difluorobenzimidazole
CID 46185716
4-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
CID 46183723
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 53326213
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethanol
CID 66619310
methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate
CID 66619220
2-(4-chlorophenyl)-1-(1-cyclohexyl-2-phenylsulfanylethyl)-5,6-difluorobenzimidazole
CID 141258345
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 58209248
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490
2-[4-chloro-2-(oxan-2-ylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole
CID 51041168

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole?
The IUPAC name of 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole (CID 46183019) is 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole?
The canonical SMILES for 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole is Cc1cc(-c2nn[nH]n2)cc(C)c1OCC(C1CCC(F)(F)CC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole?
The InChIKey is ONDVQOPMVIPHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF4N6O/c1-16-11-20(28-37-39-40-38-28)12-17(2)27(16)42-15-26(18-7-9-30(34,35)10-8-18)41-25-14-23(33)22(32)13-24(25)36-29(41)19-3-5-21(31)6-4-19/h3-6,11-14,18,26H,7-10,15H2,1-2H3,(H,37,38,39,40).
What are the key properties of 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole?
2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole has a molecular weight of 599.03 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole is sourced from PubChem (CID 46183019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).