methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate

C17H18FN3O2 — CID 172582045

IUPACmethyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2cnc3c(F)cc(C#N)cc32)CC1
InChIInChI=1S/C17H18FN3O2/c1-23-17(22)13-4-2-11(3-5-13)9-21-10-20-16-14(18)6-12(8-19)7-15(16)21/h6-7,10-11,13H,2-5,9H2,1H3
InChIKeyVWIOXFDCYNAYRA-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.03
Rot. Bonds3

About methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate

methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 172582045) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID172582045
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Namemethyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2cnc3c(F)cc(C#N)cc32)CC1
InChIInChI=1S/C17H18FN3O2/c1-23-17(22)13-4-2-11(3-5-13)9-21-10-20-16-14(18)6-12(8-19)7-15(16)21/h6-7,10-11,13H,2-5,9H2,1H3
InChIKeyVWIOXFDCYNAYRA-UHFFFAOYSA-N
XLogP3.03
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
CID 172582169
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582101
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluorobenzimidazole-5-carboxamide
CID 172581708
3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
CID 153345418
methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate
CID 172581582
methyl 4-[(2-methylpyrimidin-5-yl)methyl]cyclohexane-1-carboxylate
CID 172581610
1-(4-cyano-2,6-difluorophenyl)-N-ethylpiperidine-4-carboxamide
CID 167966784
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
7-fluoro-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylic acid
CID 175811846
methyl 4-[(2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate
CID 172581879

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate (CID 172582045) is methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cn2cnc3c(F)cc(C#N)cc32)CC1.
What is the InChIKey of methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VWIOXFDCYNAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-23-17(22)13-4-2-11(3-5-13)9-21-10-20-16-14(18)6-12(8-19)7-15(16)21/h6-7,10-11,13H,2-5,9H2,1H3.
What are the key properties of methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate?
methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172582045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).