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

C25H27F2N9O3 — CID 169049702

IUPACtert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nnnn3Cc3ccc(-c4nnc(C(F)F)o4)cc3)cn2)CC1
InChIInChI=1S/C25H27F2N9O3/c1-25(2,3)39-24(37)35-12-10-34(11-13-35)19-9-8-18(14-28-19)21-29-32-33-36(21)15-16-4-6-17(7-5-16)22-30-31-23(38-22)20(26)27/h4-9,14,20H,10-13,15H2,1-3H3
InChIKeyWNSSDTFPZQRLKC-UHFFFAOYSA-N
MW539.55 g/mol
LogP3.83
Rot. Bonds6

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

tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 169049702) has the molecular formula C25H27F2N9O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID169049702
Molecular FormulaC25H27F2N9O3
Molecular Weight539.55 g/mol
Exact Mass539.22
IUPAC Nametert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nnnn3Cc3ccc(-c4nnc(C(F)F)o4)cc3)cn2)CC1
InChIInChI=1S/C25H27F2N9O3/c1-25(2,3)39-24(37)35-12-10-34(11-13-35)19-9-8-18(14-28-19)21-29-32-33-36(21)15-16-4-6-17(7-5-16)22-30-31-23(38-22)20(26)27/h4-9,14,20H,10-13,15H2,1-3H3
InChIKeyWNSSDTFPZQRLKC-UHFFFAOYSA-N
XLogP3.83
TPSA128.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722132
tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 169230870
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
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
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-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722479
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
ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate
CID 162722360
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
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 169049702) is tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nnnn3Cc3ccc(-c4nnc(C(F)F)o4)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WNSSDTFPZQRLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O3/c1-25(2,3)39-24(37)35-12-10-34(11-13-35)19-9-8-18(14-28-19)21-29-32-33-36(21)15-16-4-6-17(7-5-16)22-30-31-23(38-22)20(26)27/h4-9,14,20H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 539.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169049702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).