tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate

C23H27FN6O3 — CID 44612244

IUPACtert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(-n4cnnn4)cc3F)n2)CC1
InChIInChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)29-11-9-16(10-12-29)20-6-4-5-17(26-20)14-32-21-8-7-18(13-19(21)24)30-15-25-27-28-30/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyWNYLBJMXPPFJQC-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 44612244) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID44612244
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(-n4cnnn4)cc3F)n2)CC1
InChIInChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)29-11-9-16(10-12-29)20-6-4-5-17(26-20)14-32-21-8-7-18(13-19(21)24)30-15-25-27-28-30/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyWNYLBJMXPPFJQC-UHFFFAOYSA-N
XLogP3.89
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate (CID 44612244) is tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(-n4cnnn4)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is WNYLBJMXPPFJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-23(2,3)33-22(31)29-11-9-16(10-12-29)20-6-4-5-17(26-20)14-32-21-8-7-18(13-19(21)24)30-15-25-27-28-30/h4-8,13,15-16H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 44612244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).