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

C25H30ClF3N2O4 — CID 140530678

IUPACtert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride
SMILESCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1.Cl
InChIInChI=1S/C25H29F3N2O4.ClH/c1-5-32-20-13-18(12-17-8-10-30(11-9-17)23(31)34-24(2,3)4)14-21(15-20)33-22-7-6-19(16-29-22)25(26,27)28;/h6-7,12-16H,5,8-11H2,1-4H3;1H
InChIKeyKAJJZFNRWCEPLH-UHFFFAOYSA-N
MW514.97 g/mol
LogP7.13
Rot. Bonds5

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

tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride (PubChem CID 140530678) has the molecular formula C25H30ClF3N2O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride
PubChem CID140530678
Molecular FormulaC25H30ClF3N2O4
Molecular Weight514.97 g/mol
Exact Mass514.18
IUPAC Nametert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride
SMILESCCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1.Cl
InChIInChI=1S/C25H29F3N2O4.ClH/c1-5-32-20-13-18(12-17-8-10-30(11-9-17)23(31)34-24(2,3)4)14-21(15-20)33-22-7-6-19(16-29-22)25(26,27)28;/h6-7,12-16H,5,8-11H2,1-4H3;1H
InChIKeyKAJJZFNRWCEPLH-UHFFFAOYSA-N
XLogP7.13
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 68948434
N-cyclopropyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide;ethene
CID 171499902
4-[[3-fluoro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-pyridin-2-ylpiperidine-1-carboxamide
CID 123750885
tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66876113
tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66875728
N-(6-chloropyridazin-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
CID 24966910
2-[3-methyl-5-[(1-pyridin-3-ylpiperidin-4-ylidene)methyl]phenoxy]-5-(trifluoromethyl)pyridine
CID 91285648
[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol;3-(hydroxymethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 87631704
N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
CID 66876335
4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid
CID 66875745
2-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridin-3-ol
CID 141209342
ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate
CID 89463844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride (CID 140530678) is tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride is CCOc1cc(C=C2CCN(C(=O)OC(C)(C)C)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1.Cl.
What is the InChIKey of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride?
The InChIKey is KAJJZFNRWCEPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4.ClH/c1-5-32-20-13-18(12-17-8-10-30(11-9-17)23(31)34-24(2,3)4)14-21(15-20)33-22-7-6-19(16-29-22)25(26,27)28;/h6-7,12-16H,5,8-11H2,1-4H3;1H.
What are the key properties of tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride has a molecular weight of 514.97 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 140530678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).