6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one

C25H30FN3O4 — CID 159920937

IUPAC6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C25H30FN3O4/c1-28-21-14-20(26)24(33-12-11-32-2)15-22(21)29(25(28)31)16-18-3-5-19(6-4-18)23(30)13-17-7-9-27-10-8-17/h7-10,14-15,18-19H,3-6,11-13,16H2,1-2H3
InChIKeyNYJOLSOQSSUFIW-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.52
Rot. Bonds9

About 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one

6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one (PubChem CID 159920937) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
PubChem CID159920937
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C25H30FN3O4/c1-28-21-14-20(26)24(33-12-11-32-2)15-22(21)29(25(28)31)16-18-3-5-19(6-4-18)23(30)13-17-7-9-27-10-8-17/h7-10,14-15,18-19H,3-6,11-13,16H2,1-2H3
InChIKeyNYJOLSOQSSUFIW-UHFFFAOYSA-N
XLogP3.52
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one with MolForge

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Related Compounds

4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555965
4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555966
Trans-4-(5-Fluoro-6-Methoxy-3-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-ylmethyl)-cyclohexanecarboxylic acid pyridine-4-ylamide
CID 66555967
4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66556130
N,2-dicyclohexyl-2-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68888492
4-(6-Fluoro-5-methyl-3-pyridinyl)-1-[3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]butan-1-one
CID 90770592
3-[[4-[4-(6-Fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123398303
N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123515181
5-Methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
CID 123936849
3-[[4-[4-(2-Fluoro-4-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123974598
2-[3-Fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone
CID 137419536
3-[(3-Hydroxyoxetan-3-yl)methyl]-1-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]oxybenzimidazol-2-one
CID 142429544

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The IUPAC name of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one (CID 159920937) is 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one is COCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The InChIKey is NYJOLSOQSSUFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-28-21-14-20(26)24(33-12-11-32-2)15-22(21)29(25(28)31)16-18-3-5-19(6-4-18)23(30)13-17-7-9-27-10-8-17/h7-10,14-15,18-19H,3-6,11-13,16H2,1-2H3.
What are the key properties of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one has a molecular weight of 455.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-4-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 159920937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).