tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate

C26H28F2N8O3 — CID 162767373

IUPACtert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1
InChIInChI=1S/C26H28F2N8O3/c1-26(2,3)39-25(37)35-11-9-34(10-12-35)20-6-4-5-17(13-20)21-16-36(33-30-21)15-19-8-7-18(14-29-19)23-31-32-24(38-23)22(27)28/h4-8,13-14,16,22H,9-12,15H2,1-3H3
InChIKeyVMLOPQJFOGNATA-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 162767373) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID162767373
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC Nametert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1
InChIInChI=1S/C26H28F2N8O3/c1-26(2,3)39-25(37)35-11-9-34(10-12-35)20-6-4-5-17(13-20)21-16-36(33-30-21)15-19-8-7-18(14-29-19)23-31-32-24(38-23)22(27)28/h4-8,13-14,16,22H,9-12,15H2,1-3H3
InChIKeyVMLOPQJFOGNATA-UHFFFAOYSA-N
XLogP4.43
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767418
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407
tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
CID 162767352
tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
CID 162722028
2-amino-N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-2-methylpropanamide
CID 162443665
tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 162767379
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767392
tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate
CID 156891686
2-(difluoromethyl)-5-[6-[[4-(1H-indol-6-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162442993
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate (CID 162767373) is tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is VMLOPQJFOGNATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-26(2,3)39-25(37)35-11-9-34(10-12-35)20-6-4-5-17(13-20)21-16-36(33-30-21)15-19-8-7-18(14-29-19)23-31-32-24(38-23)22(27)28/h4-8,13-14,16,22H,9-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162767373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).