methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate

C28H26ClF2N3O3 — CID 66619243

IUPACmethyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(OCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C28H26ClF2N3O3/c1-36-28(35)19-11-12-32-26(13-19)37-16-25(17-5-3-2-4-6-17)34-24-15-22(31)21(30)14-23(24)33-27(34)18-7-9-20(29)10-8-18/h7-15,17,25H,2-6,16H2,1H3
InChIKeyCZNTXZYPLOYWLN-UHFFFAOYSA-N
MW525.98 g/mol
LogP7.02
Rot. Bonds7

About methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate

methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate (PubChem CID 66619243) has the molecular formula C28H26ClF2N3O3 and a molecular weight of 525.98 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
PubChem CID66619243
Molecular FormulaC28H26ClF2N3O3
Molecular Weight525.98 g/mol
Exact Mass525.16
IUPAC Namemethyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(OCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C28H26ClF2N3O3/c1-36-28(35)19-11-12-32-26(13-19)37-16-25(17-5-3-2-4-6-17)34-24-15-22(31)21(30)14-23(24)33-27(34)18-7-9-20(29)10-8-18/h7-15,17,25H,2-6,16H2,1H3
InChIKeyCZNTXZYPLOYWLN-UHFFFAOYSA-N
XLogP7.02
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.98
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate (CID 66619243) is methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate is COC(=O)c1ccnc(OCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c1.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate?
The InChIKey is CZNTXZYPLOYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O3/c1-36-28(35)19-11-12-32-26(13-19)37-16-25(17-5-3-2-4-6-17)34-24-15-22(31)21(30)14-23(24)33-27(34)18-7-9-20(29)10-8-18/h7-15,17,25H,2-6,16H2,1H3.
What are the key properties of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate?
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate has a molecular weight of 525.98 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate is sourced from PubChem (CID 66619243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).