[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate

C18H18F6N4O4 — CID 141466546

IUPAC[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1)C(F)(F)F
InChIInChI=1S/C18H18F6N4O4/c19-17(20,21)15(29)32-25-8-5-14-26-16(27-31-14)28-9-6-11(7-10-28)12-3-1-2-4-13(12)30-18(22,23)24/h1-4,11,25H,5-10H2
InChIKeyNNPMVEIHZJDZOG-UHFFFAOYSA-N
MW468.35 g/mol
LogP3.50
Rot. Bonds7

About [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate

[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate (PubChem CID 141466546) has the molecular formula C18H18F6N4O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate
PubChem CID141466546
Molecular FormulaC18H18F6N4O4
Molecular Weight468.35 g/mol
Exact Mass468.12
IUPAC Name[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1)C(F)(F)F
InChIInChI=1S/C18H18F6N4O4/c19-17(20,21)15(29)32-25-8-5-14-26-16(27-31-14)28-9-6-11(7-10-28)12-3-1-2-4-13(12)30-18(22,23)24/h1-4,11,25H,5-10H2
InChIKeyNNPMVEIHZJDZOG-UHFFFAOYSA-N
XLogP3.50
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate (CID 141466546) is [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate is O=C(ONCCc1nc(N2CCC(c3ccccc3OC(F)(F)F)CC2)no1)C(F)(F)F.
What is the InChIKey of [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate?
The InChIKey is NNPMVEIHZJDZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O4/c19-17(20,21)15(29)32-25-8-5-14-26-16(27-31-14)28-9-6-11(7-10-28)12-3-1-2-4-13(12)30-18(22,23)24/h1-4,11,25H,5-10H2.
What are the key properties of [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate?
[2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate has a molecular weight of 468.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]ethylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141466546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).