tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

C23H24F4N2O3 — CID 66876018

IUPACtert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(F)c2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(30)29-11-9-15(10-12-29)20(24)16-5-4-6-18(13-16)31-19-8-7-17(14-28-19)23(25,26)27/h4-8,13-14H,9-12H2,1-3H3
InChIKeyABDMNLBYKLJALX-UHFFFAOYSA-N
MW452.45 g/mol
LogP6.60
Rot. Bonds3

About tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 66876018) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID66876018
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Nametert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(F)c2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(30)29-11-9-15(10-12-29)20(24)16-5-4-6-18(13-16)31-19-8-7-17(14-28-19)23(25,26)27/h4-8,13-14H,9-12H2,1-3H3
InChIKeyABDMNLBYKLJALX-UHFFFAOYSA-N
XLogP6.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate (CID 66876018) is tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(F)c2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is ABDMNLBYKLJALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(30)29-11-9-15(10-12-29)20(24)16-5-4-6-18(13-16)31-19-8-7-17(14-28-19)23(25,26)27/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 66876018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).