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

C23H26FN3O4 — CID 167093639

IUPACtert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H26FN3O4/c1-22(2,3)31-21(28)27-11-9-23(29,10-12-27)19-5-4-6-20(26-19)30-15-17-8-7-16(14-25)13-18(17)24/h4-8,13,29H,9-12,15H2,1-3H3
InChIKeyADKVLGQZDMYUCY-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.89
Rot. Bonds4

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

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 167093639) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID167093639
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H26FN3O4/c1-22(2,3)31-21(28)27-11-9-23(29,10-12-27)19-5-4-6-20(26-19)30-15-17-8-7-16(14-25)13-18(17)24/h4-8,13,29H,9-12,15H2,1-3H3
InChIKeyADKVLGQZDMYUCY-UHFFFAOYSA-N
XLogP3.89
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate (CID 167093639) is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is ADKVLGQZDMYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-22(2,3)31-21(28)27-11-9-23(29,10-12-27)19-5-4-6-20(26-19)30-15-17-8-7-16(14-25)13-18(17)24/h4-8,13,29H,9-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 167093639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).