3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid

C15H13ClF4N6O5 — CID 66605856

IUPAC3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
SMILESNCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12ClFN6O3.C2HF3O2/c14-8-6-7(2-3-9(8)15)21-12(20-23-13(21)22)10-11(19-24-18-10)17-5-1-4-16;3-2(4,5)1(6)7/h2-3,6H,1,4-5,16H2,(H,17,19);(H,6,7)
InChIKeyKFWAXOSLUFFVLC-UHFFFAOYSA-N
MW468.75 g/mol
LogP2.06
Rot. Bonds6

About 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid

3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 66605856) has the molecular formula C15H13ClF4N6O5 and a molecular weight of 468.75 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID66605856
Molecular FormulaC15H13ClF4N6O5
Molecular Weight468.75 g/mol
Exact Mass468.06
IUPAC Name3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
SMILESNCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12ClFN6O3.C2HF3O2/c14-8-6-7(2-3-9(8)15)21-12(20-23-13(21)22)10-11(19-24-18-10)17-5-1-4-16;3-2(4,5)1(6)7/h2-3,6H,1,4-5,16H2,(H,17,19);(H,6,7)
InChIKeyKFWAXOSLUFFVLC-UHFFFAOYSA-N
XLogP2.06
TPSA162.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.75
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid (CID 66605856) is 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid is NCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is KFWAXOSLUFFVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN6O3.C2HF3O2/c14-8-6-7(2-3-9(8)15)21-12(20-23-13(21)22)10-11(19-24-18-10)17-5-1-4-16;3-2(4,5)1(6)7/h2-3,6H,1,4-5,16H2,(H,17,19);(H,6,7).
What are the key properties of 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid?
3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.75 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66605856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).