3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid

C22H25F3N2O3 — CID 154890890

IUPAC3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CCN1CCC2(C=Cc3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O.C2HF3O2/c1-15-18(16(2)23-21-15)8-12-22-13-10-20(11-14-22)9-7-17-5-3-4-6-19(17)20;3-2(4,5)1(6)7/h3-7,9H,8,10-14H2,1-2H3;(H,6,7)
InChIKeyNNNXDQVZDSHKAR-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.53
Rot. Bonds3

About 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid

3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 154890890) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID154890890
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CCN1CCC2(C=Cc3ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O.C2HF3O2/c1-15-18(16(2)23-21-15)8-12-22-13-10-20(11-14-22)9-7-17-5-3-4-6-19(17)20;3-2(4,5)1(6)7/h3-7,9H,8,10-14H2,1-2H3;(H,6,7)
InChIKeyNNNXDQVZDSHKAR-UHFFFAOYSA-N
XLogP4.53
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 154890890) is 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CCN1CCC2(C=Cc3ccccc32)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is NNNXDQVZDSHKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O.C2HF3O2/c1-15-18(16(2)23-21-15)8-12-22-13-10-20(11-14-22)9-7-17-5-3-4-6-19(17)20;3-2(4,5)1(6)7/h3-7,9H,8,10-14H2,1-2H3;(H,6,7).
What are the key properties of 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid?
3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 422.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).