tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate

C25H28F3NO4 — CID 66876113

IUPACtert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(OCC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H28F3NO4/c1-24(2,3)33-23(30)29-13-11-18(12-14-29)15-19-5-4-6-22(16-19)32-21-9-7-20(8-10-21)31-17-25(26,27)28/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyTTXTVHOUKIRZBU-UHFFFAOYSA-N
MW463.50 g/mol
LogP6.83
Rot. Bonds5

About tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 66876113) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID66876113
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Nametert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(OCC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H28F3NO4/c1-24(2,3)33-23(30)29-13-11-18(12-14-29)15-19-5-4-6-22(16-19)32-21-9-7-20(8-10-21)31-17-25(26,27)28/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyTTXTVHOUKIRZBU-UHFFFAOYSA-N
XLogP6.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 68948434
4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylic acid
CID 66875745
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
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
5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate
CID 157358123
tert-butyl 4-[[3-ethoxy-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate;hydrochloride
CID 140530678
N-pyridin-3-yl-4-[[3-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
CID 24964786
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate (CID 66876113) is tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(OCC(F)(F)F)cc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is TTXTVHOUKIRZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-24(2,3)33-23(30)29-13-11-18(12-14-29)15-19-5-4-6-22(16-19)32-21-9-7-20(8-10-21)31-17-25(26,27)28/h4-10,15-16H,11-14,17H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 66876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).