2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

C14H21F3N6O — CID 167950008

IUPAC2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCc1nn(C)c(C)c1C(NCc1nc(C(C)(C)N)no1)C(F)(F)F
InChIInChI=1S/C14H21F3N6O/c1-7-10(8(2)23(5)21-7)11(14(15,16)17)19-6-9-20-12(22-24-9)13(3,4)18/h11,19H,6,18H2,1-5H3
InChIKeyREXUVQASANCTIF-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.01
Rot. Bonds5

About 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 167950008) has the molecular formula C14H21F3N6O and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID167950008
Molecular FormulaC14H21F3N6O
Molecular Weight346.36 g/mol
Exact Mass346.17
IUPAC Name2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCc1nn(C)c(C)c1C(NCc1nc(C(C)(C)N)no1)C(F)(F)F
InChIInChI=1S/C14H21F3N6O/c1-7-10(8(2)23(5)21-7)11(14(15,16)17)19-6-9-20-12(22-24-9)13(3,4)18/h11,19H,6,18H2,1-5H3
InChIKeyREXUVQASANCTIF-UHFFFAOYSA-N
XLogP2.01
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 167950008) is 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is Cc1nn(C)c(C)c1C(NCc1nc(C(C)(C)N)no1)C(F)(F)F.
What is the InChIKey of 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is REXUVQASANCTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O/c1-7-10(8(2)23(5)21-7)11(14(15,16)17)19-6-9-20-12(22-24-9)13(3,4)18/h11,19H,6,18H2,1-5H3.
What are the key properties of 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 346.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 167950008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).