3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one

C22H29F3N2O4 — CID 42598831

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(OC(F)(F)F)cc43)CC2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-3-29-16-6-10-21(2,11-7-16)26-12-8-15(9-13-26)27-18-14-17(31-22(23,24)25)4-5-19(18)30-20(27)28/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyLDWBUABJPRMLJS-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.87
Rot. Bonds5

About 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one (PubChem CID 42598831) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one
PubChem CID42598831
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(OC(F)(F)F)cc43)CC2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-3-29-16-6-10-21(2,11-7-16)26-12-8-15(9-13-26)27-18-14-17(31-22(23,24)25)4-5-19(18)30-20(27)28/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyLDWBUABJPRMLJS-UHFFFAOYSA-N
XLogP4.87
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one (CID 42598831) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one is CCOC1CCC(C)(N2CCC(n3c(=O)oc4ccc(OC(F)(F)F)cc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one?
The InChIKey is LDWBUABJPRMLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-3-29-16-6-10-21(2,11-7-16)26-12-8-15(9-13-26)27-18-14-17(31-22(23,24)25)4-5-19(18)30-20(27)28/h4-5,14-16H,3,6-13H2,1-2H3.
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one has a molecular weight of 442.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-(trifluoromethoxy)-1,3-benzoxazol-2-one is sourced from PubChem (CID 42598831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).