tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

C26H29F6NO3 — CID 10369316

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H29F6NO3/c1-23(2,3)36-22(34)33-11-9-24(10-12-33,19-7-5-4-6-8-19)17-35-16-18-13-20(25(27,28)29)15-21(14-18)26(30,31)32/h4-8,13-15H,9-12,16-17H2,1-3H3
InChIKeyATXQWPMHZYZGBC-UHFFFAOYSA-N
MW517.51 g/mol
LogP7.21
Rot. Bonds5

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 10369316) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID10369316
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H29F6NO3/c1-23(2,3)36-22(34)33-11-9-24(10-12-33,19-7-5-4-6-8-19)17-35-16-18-13-20(25(27,28)29)15-21(14-18)26(30,31)32/h4-8,13-15H,9-12,16-17H2,1-3H3
InChIKeyATXQWPMHZYZGBC-UHFFFAOYSA-N
XLogP7.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 10369316) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is ATXQWPMHZYZGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO3/c1-23(2,3)36-22(34)33-11-9-24(10-12-33,19-7-5-4-6-8-19)17-35-16-18-13-20(25(27,28)29)15-21(14-18)26(30,31)32/h4-8,13-15H,9-12,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 10369316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).