tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C25H30F3NO4 — CID 54174295

IUPACtert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H30F3NO4/c1-24(2,3)33-23(30)29-13-12-21(18-6-5-7-19(14-18)25(26,27)28)22(15-29)32-16-17-8-10-20(31-4)11-9-17/h5-11,14,21-22H,12-13,15-16H2,1-4H3
InChIKeyOXEDCRUNMDAUPS-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 54174295) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID54174295
Molecular FormulaC25H30F3NO4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Nametert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H30F3NO4/c1-24(2,3)33-23(30)29-13-12-21(18-6-5-7-19(14-18)25(26,27)28)22(15-29)32-16-17-8-10-20(31-4)11-9-17/h5-11,14,21-22H,12-13,15-16H2,1-4H3
InChIKeyOXEDCRUNMDAUPS-UHFFFAOYSA-N
XLogP6.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 54174295) is tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is COc1ccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is OXEDCRUNMDAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO4/c1-24(2,3)33-23(30)29-13-12-21(18-6-5-7-19(14-18)25(26,27)28)22(15-29)32-16-17-8-10-20(31-4)11-9-17/h5-11,14,21-22H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54174295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).