tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate

C22H25ClFN3O2 — CID 59341056

IUPACtert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(-c3nc(Cl)ncc3F)c2)CC1
InChIInChI=1S/C22H25ClFN3O2/c1-22(2,3)29-21(28)27-11-9-15(10-12-27)7-8-16-5-4-6-17(13-16)19-18(24)14-25-20(23)26-19/h4-8,13-15H,9-12H2,1-3H3/b8-7+
InChIKeyKNWDIOHCLOXYIF-BQYQJAHWSA-N
MW417.91 g/mol
LogP5.60
Rot. Bonds3

About tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate (PubChem CID 59341056) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate
PubChem CID59341056
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Nametert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(-c3nc(Cl)ncc3F)c2)CC1
InChIInChI=1S/C22H25ClFN3O2/c1-22(2,3)29-21(28)27-11-9-15(10-12-27)7-8-16-5-4-6-17(13-16)19-18(24)14-25-20(23)26-19/h4-8,13-15H,9-12H2,1-3H3/b8-7+
InChIKeyKNWDIOHCLOXYIF-BQYQJAHWSA-N
XLogP5.60
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate (CID 59341056) is tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(-c3nc(Cl)ncc3F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate?
The InChIKey is KNWDIOHCLOXYIF-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-22(2,3)29-21(28)27-11-9-15(10-12-27)7-8-16-5-4-6-17(13-16)19-18(24)14-25-20(23)26-19/h4-8,13-15H,9-12H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate has a molecular weight of 417.91 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59341056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).