tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate

C23H26FN3O3 — CID 134611212

IUPACtert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24/h4-8,13,17H,9-12,15H2,1-3H3
InChIKeyKZSAHPSOMKFNPN-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 134611212) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID134611212
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24/h4-8,13,17H,9-12,15H2,1-3H3
InChIKeyKZSAHPSOMKFNPN-UHFFFAOYSA-N
XLogP4.79
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate (CID 134611212) is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is KZSAHPSOMKFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24/h4-8,13,17H,9-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 134611212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).