2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C18H17F3N3O3- — CID 86641403

IUPAC2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C([O-])N1CCC2(CC1)CC(c1noc(-c3ccc(C(F)(F)F)cc3)n1)C2
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-1-11(2-4-13)15-22-14(23-27-15)12-9-17(10-12)5-7-24(8-6-17)16(25)26/h1-4,12H,5-10H2,(H,25,26)/p-1
InChIKeyIMEIXLQCEDUQBV-UHFFFAOYSA-M
MW380.35 g/mol
LogP3.06
Rot. Bonds2

About 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate

2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 86641403) has the molecular formula C18H17F3N3O3- and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID86641403
Molecular FormulaC18H17F3N3O3-
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C([O-])N1CCC2(CC1)CC(c1noc(-c3ccc(C(F)(F)F)cc3)n1)C2
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-1-11(2-4-13)15-22-14(23-27-15)12-9-17(10-12)5-7-24(8-6-17)16(25)26/h1-4,12H,5-10H2,(H,25,26)/p-1
InChIKeyIMEIXLQCEDUQBV-UHFFFAOYSA-M
XLogP3.06
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 86641403) is 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate is O=C([O-])N1CCC2(CC1)CC(c1noc(-c3ccc(C(F)(F)F)cc3)n1)C2.
What is the InChIKey of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is IMEIXLQCEDUQBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-1-11(2-4-13)15-22-14(23-27-15)12-9-17(10-12)5-7-24(8-6-17)16(25)26/h1-4,12H,5-10H2,(H,25,26)/p-1.
What are the key properties of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 86641403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).