1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid

C19H26F3N3O3 — CID 154885324

IUPAC1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CC(C)NC(C)c2nc(C(C)C)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-11(2)16-19-17(21-20-16)14(5)18-13(4)10-15-8-6-12(3)7-9-15;3-2(4,5)1(6)7/h6-9,11,13-14,18H,10H2,1-5H3;(H,6,7)
InChIKeyHPDLYQUOFWOBFG-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.42
Rot. Bonds6

About 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid

1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154885324) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154885324
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CC(C)NC(C)c2nc(C(C)C)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-11(2)16-19-17(21-20-16)14(5)18-13(4)10-15-8-6-12(3)7-9-15;3-2(4,5)1(6)7/h6-9,11,13-14,18H,10H2,1-5H3;(H,6,7)
InChIKeyHPDLYQUOFWOBFG-UHFFFAOYSA-N
XLogP4.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 154885324) is 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(CC(C)NC(C)c2nc(C(C)C)no2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HPDLYQUOFWOBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.C2HF3O2/c1-11(2)16-19-17(21-20-16)14(5)18-13(4)10-15-8-6-12(3)7-9-15;3-2(4,5)1(6)7/h6-9,11,13-14,18H,10H2,1-5H3;(H,6,7).
What are the key properties of 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 401.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).