tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate

C24H28FN5O3 — CID 68617679

IUPACtert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(-c3ccc(-n4cnnn4)cc3F)cc2)CC1
InChIInChI=1S/C24H28FN5O3/c1-24(2,3)33-23(31)29-12-10-20(11-13-29)32-15-17-4-6-18(7-5-17)21-9-8-19(14-22(21)25)30-16-26-27-28-30/h4-9,14,16,20H,10-13,15H2,1-3H3
InChIKeyIZXPDJODPZXVGE-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 68617679) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate
PubChem CID68617679
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Nametert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(-c3ccc(-n4cnnn4)cc3F)cc2)CC1
InChIInChI=1S/C24H28FN5O3/c1-24(2,3)33-23(31)29-12-10-20(11-13-29)32-15-17-4-6-18(7-5-17)21-9-8-19(14-22(21)25)30-16-26-27-28-30/h4-9,14,16,20H,10-13,15H2,1-3H3
InChIKeyIZXPDJODPZXVGE-UHFFFAOYSA-N
XLogP4.38
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate (CID 68617679) is tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccc(-c3ccc(-n4cnnn4)cc3F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is IZXPDJODPZXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-24(2,3)33-23(31)29-12-10-20(11-13-29)32-15-17-4-6-18(7-5-17)21-9-8-19(14-22(21)25)30-16-26-27-28-30/h4-9,14,16,20H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68617679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).