6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one

C23H34FN3O2 — CID 24967746

IUPAC6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1
InChIInChI=1S/C23H34FN3O2/c1-4-13-29-18-5-9-23(3,10-6-18)26-11-7-17(8-12-26)27-21-14-16(2)19(24)15-20(21)25-22(27)28/h14-15,17-18H,4-13H2,1-3H3,(H,25,28)
InChIKeyPXORDJUYHQIUMZ-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.54
Rot. Bonds5

About 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one

6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 24967746) has the molecular formula C23H34FN3O2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID24967746
Molecular FormulaC23H34FN3O2
Molecular Weight403.54 g/mol
Exact Mass403.26
IUPAC Name6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1
InChIInChI=1S/C23H34FN3O2/c1-4-13-29-18-5-9-23(3,10-6-18)26-11-7-17(8-12-26)27-21-14-16(2)19(24)15-20(21)25-22(27)28/h14-15,17-18H,4-13H2,1-3H3,(H,25,28)
InChIKeyPXORDJUYHQIUMZ-UHFFFAOYSA-N
XLogP4.54
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 24967746) is 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one is CCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1.
What is the InChIKey of 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PXORDJUYHQIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O2/c1-4-13-29-18-5-9-23(3,10-6-18)26-11-7-17(8-12-26)27-21-14-16(2)19(24)15-20(21)25-22(27)28/h14-15,17-18H,4-13H2,1-3H3,(H,25,28).
What are the key properties of 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one?
6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 403.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 24967746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).