methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate

C17H20F2N2O2 — CID 146318411

IUPACmethyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate
SMILESCOC(=O)C(C)C1CC(n2cnc3cc(F)c(F)cc32)CC1C
InChIInChI=1S/C17H20F2N2O2/c1-9-4-11(5-12(9)10(2)17(22)23-3)21-8-20-15-6-13(18)14(19)7-16(15)21/h6-12H,4-5H2,1-3H3
InChIKeyYYDXLIYVPCIEBX-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.71
Rot. Bonds3

About methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate

methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate (PubChem CID 146318411) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate
PubChem CID146318411
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate
SMILESCOC(=O)C(C)C1CC(n2cnc3cc(F)c(F)cc32)CC1C
InChIInChI=1S/C17H20F2N2O2/c1-9-4-11(5-12(9)10(2)17(22)23-3)21-8-20-15-6-13(18)14(19)7-16(15)21/h6-12H,4-5H2,1-3H3
InChIKeyYYDXLIYVPCIEBX-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[5-fluoro-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]butanoate
CID 19794666
4-(2-Amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 21899152
Ethyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 57984417
Methyl 3-[6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-yl]propanoate
CID 58118955
Ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate
CID 58735431
Methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate
CID 59419623
trans-methyl (1R,3R)-3-(4-amino-6-fluoroimidazo[4,5-c]pyridin-1-yl)cyclopentane-1-carboxylate
CID 132231456
methyl (1S,2S,4R)-4-(4-amino-6-fluoroimidazo[4,5-c]pyridin-1-yl)-2-methylcyclopentane-1-carboxylate
CID 132244959
Methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate
CID 139419668
Ethyl 4-(4-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate
CID 140038023
methyl 2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoate
CID 146318336
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanoic acid
CID 146318415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate?
The IUPAC name of methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate (CID 146318411) is methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate.
What is the SMILES notation for methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate?
The canonical SMILES for methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate is COC(=O)C(C)C1CC(n2cnc3cc(F)c(F)cc32)CC1C.
What is the InChIKey of methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate?
The InChIKey is YYDXLIYVPCIEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-9-4-11(5-12(9)10(2)17(22)23-3)21-8-20-15-6-13(18)14(19)7-16(15)21/h6-12H,4-5H2,1-3H3.
What are the key properties of methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate?
methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate has a molecular weight of 322.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]propanoate is sourced from PubChem (CID 146318411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).