ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C19H27F3N4O2 — CID 118294713

IUPACethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(c4ncc(C(F)(F)F)[nH]4)CC3)C2)C1
InChIInChI=1S/C19H27F3N4O2/c1-2-28-17(27)26-8-5-18(12-26)9-14(10-18)25-6-3-13(4-7-25)16-23-11-15(24-16)19(20,21)22/h11,13-14H,2-10,12H2,1H3,(H,23,24)
InChIKeyUHGDIIYAPCJXRY-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.62
Rot. Bonds3

About ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118294713) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118294713
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Nameethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(c4ncc(C(F)(F)F)[nH]4)CC3)C2)C1
InChIInChI=1S/C19H27F3N4O2/c1-2-28-17(27)26-8-5-18(12-26)9-14(10-18)25-6-3-13(4-7-25)16-23-11-15(24-16)19(20,21)22/h11,13-14H,2-10,12H2,1H3,(H,23,24)
InChIKeyUHGDIIYAPCJXRY-UHFFFAOYSA-N
XLogP3.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118294713) is ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(c4ncc(C(F)(F)F)[nH]4)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is UHGDIIYAPCJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-2-28-17(27)26-8-5-18(12-26)9-14(10-18)25-6-3-13(4-7-25)16-23-11-15(24-16)19(20,21)22/h11,13-14H,2-10,12H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118294713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).