tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate

C17H22F4N2O3 — CID 164734676

IUPACtert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(CC(F)F)c2)C1
InChIInChI=1S/C17H22F4N2O3/c1-16(2,3)26-15(25)22-7-6-17(20,21)12(9-22)11-4-5-14(24)23(8-11)10-13(18)19/h4-5,8,12-13H,6-7,9-10H2,1-3H3
InChIKeyXWAJMPZOVIEAMZ-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 164734676) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID164734676
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC Nametert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(CC(F)F)c2)C1
InChIInChI=1S/C17H22F4N2O3/c1-16(2,3)26-15(25)22-7-6-17(20,21)12(9-22)11-4-5-14(24)23(8-11)10-13(18)19/h4-5,8,12-13H,6-7,9-10H2,1-3H3
InChIKeyXWAJMPZOVIEAMZ-UHFFFAOYSA-N
XLogP3.47
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate (CID 164734676) is tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(CC(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is XWAJMPZOVIEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O3/c1-16(2,3)26-15(25)22-7-6-17(20,21)12(9-22)11-4-5-14(24)23(8-11)10-13(18)19/h4-5,8,12-13H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 378.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 164734676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).