3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile

C22H22FN3O3 — CID 18509726

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C#N)cc32)cc1F
InChIInChI=1S/C22H22FN3O3/c1-29-21-9-3-15(10-18(21)23)13-25-20-11-14(12-24)2-8-19(20)26(22(25)28)16-4-6-17(27)7-5-16/h2-3,8-11,16-17,27H,4-7,13H2,1H3
InChIKeyDYTMBZOTKJIDEM-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.35
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile

3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile (PubChem CID 18509726) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
PubChem CID18509726
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C#N)cc32)cc1F
InChIInChI=1S/C22H22FN3O3/c1-29-21-9-3-15(10-18(21)23)13-25-20-11-14(12-24)2-8-19(20)26(22(25)28)16-4-6-17(27)7-5-16/h2-3,8-11,16-17,27H,4-7,13H2,1H3
InChIKeyDYTMBZOTKJIDEM-UHFFFAOYSA-N
XLogP3.35
TPSA80.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile (CID 18509726) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile is COc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C#N)cc32)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile?
The InChIKey is DYTMBZOTKJIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-29-21-9-3-15(10-18(21)23)13-25-20-11-14(12-24)2-8-19(20)26(22(25)28)16-4-6-17(27)7-5-16/h2-3,8-11,16-17,27H,4-7,13H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile?
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile has a molecular weight of 395.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile is sourced from PubChem (CID 18509726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).