1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone

C23H21F2N7O2 — CID 71585924

IUPAC1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESNc1nnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C23H21F2N7O2/c24-17-5-1-14(2-6-17)20-27-21(15-3-7-18(25)8-4-15)32(30-20)13-19(33)31-11-9-16(10-12-31)22-28-29-23(26)34-22/h1-8,16H,9-13H2,(H2,26,29)
InChIKeyNDXMKUYNOYQARC-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.26
Rot. Bonds5

About 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone

1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 71585924) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID71585924
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESNc1nnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C23H21F2N7O2/c24-17-5-1-14(2-6-17)20-27-21(15-3-7-18(25)8-4-15)32(30-20)13-19(33)31-11-9-16(10-12-31)22-28-29-23(26)34-22/h1-8,16H,9-13H2,(H2,26,29)
InChIKeyNDXMKUYNOYQARC-UHFFFAOYSA-N
XLogP3.26
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone (CID 71585924) is 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone is Nc1nnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is NDXMKUYNOYQARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c24-17-5-1-14(2-6-17)20-27-21(15-3-7-18(25)8-4-15)32(30-20)13-19(33)31-11-9-16(10-12-31)22-28-29-23(26)34-22/h1-8,16H,9-13H2,(H2,26,29).
What are the key properties of 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 465.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 71585924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).