1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone

C23H22F2N8O2 — CID 162443320

IUPAC1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1
InChIInChI=1S/C23H22F2N8O2/c1-15(34)31-7-9-32(10-8-31)19-4-2-3-16(11-19)20-14-33(30-27-20)13-18-6-5-17(12-26-18)22-28-29-23(35-22)21(24)25/h2-6,11-12,14,21H,7-10,13H2,1H3
InChIKeyUINXUYVVBVTOPU-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 162443320) has the molecular formula C23H22F2N8O2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID162443320
Molecular FormulaC23H22F2N8O2
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1
InChIInChI=1S/C23H22F2N8O2/c1-15(34)31-7-9-32(10-8-31)19-4-2-3-16(11-19)20-14-33(30-27-20)13-18-6-5-17(12-26-18)22-28-29-23(35-22)21(24)25/h2-6,11-12,14,21H,7-10,13H2,1H3
InChIKeyUINXUYVVBVTOPU-UHFFFAOYSA-N
XLogP3.04
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone (CID 162443320) is 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1.
What is the InChIKey of 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is UINXUYVVBVTOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O2/c1-15(34)31-7-9-32(10-8-31)19-4-2-3-16(11-19)20-14-33(30-27-20)13-18-6-5-17(12-26-18)22-28-29-23(35-22)21(24)25/h2-6,11-12,14,21H,7-10,13H2,1H3.
What are the key properties of 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 480.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162443320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).