3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one

C23H25F3N2O4 — CID 11201759

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C(F)(F)F)cc32)cc1OC
InChIInChI=1S/C23H25F3N2O4/c1-31-20-10-3-14(11-21(20)32-2)13-27-19-12-15(23(24,25)26)4-9-18(19)28(22(27)30)16-5-7-17(29)8-6-16/h3-4,9-12,16-17,29H,5-8,13H2,1-2H3
InChIKeyQDTOKQFULUUBRP-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.36
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one

3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 11201759) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID11201759
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C(F)(F)F)cc32)cc1OC
InChIInChI=1S/C23H25F3N2O4/c1-31-20-10-3-14(11-21(20)32-2)13-27-19-12-15(23(24,25)26)4-9-18(19)28(22(27)30)16-5-7-17(29)8-6-16/h3-4,9-12,16-17,29H,5-8,13H2,1-2H3
InChIKeyQDTOKQFULUUBRP-UHFFFAOYSA-N
XLogP4.36
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one (CID 11201759) is 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one is COc1ccc(Cn2c(=O)n(C3CCC(O)CC3)c3ccc(C(F)(F)F)cc32)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is QDTOKQFULUUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-31-20-10-3-14(11-21(20)32-2)13-27-19-12-15(23(24,25)26)4-9-18(19)28(22(27)30)16-5-7-17(29)8-6-16/h3-4,9-12,16-17,29H,5-8,13H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one?
3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 450.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one is sourced from PubChem (CID 11201759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).