3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one

C21H28F3N3O2 — CID 24780853

IUPAC3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCOC1CCC(N2CCC(n3c(=O)[nH]c4ccc(C(F)(F)F)cc43)CC2)CC1
InChIInChI=1S/C21H28F3N3O2/c1-2-29-17-6-4-15(5-7-17)26-11-9-16(10-12-26)27-19-13-14(21(22,23)24)3-8-18(19)25-20(27)28/h3,8,13,15-17H,2,4-7,9-12H2,1H3,(H,25,28)
InChIKeyMOKHQJBILXQORG-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.33
Rot. Bonds4

About 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one

3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 24780853) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID24780853
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCOC1CCC(N2CCC(n3c(=O)[nH]c4ccc(C(F)(F)F)cc43)CC2)CC1
InChIInChI=1S/C21H28F3N3O2/c1-2-29-17-6-4-15(5-7-17)26-11-9-16(10-12-26)27-19-13-14(21(22,23)24)3-8-18(19)25-20(27)28/h3,8,13,15-17H,2,4-7,9-12H2,1H3,(H,25,28)
InChIKeyMOKHQJBILXQORG-UHFFFAOYSA-N
XLogP4.33
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one (CID 24780853) is 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one is CCOC1CCC(N2CCC(n3c(=O)[nH]c4ccc(C(F)(F)F)cc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is MOKHQJBILXQORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-2-29-17-6-4-15(5-7-17)26-11-9-16(10-12-26)27-19-13-14(21(22,23)24)3-8-18(19)25-20(27)28/h3,8,13,15-17H,2,4-7,9-12H2,1H3,(H,25,28).
What are the key properties of 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 411.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxycyclohexyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 24780853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).