tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate

C26H29F6NO3 — CID 19379343

IUPACtert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccc(C2C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29F6NO3/c1-16-7-9-18(10-8-16)22-21(6-5-11-33(22)23(34)36-24(2,3)4)35-15-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h7-10,12-14,21-22H,5-6,11,15H2,1-4H3
InChIKeyMXHJECIBGDGMKR-UHFFFAOYSA-N
MW517.51 g/mol
LogP7.69
Rot. Bonds4

About tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate

tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate (PubChem CID 19379343) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate
PubChem CID19379343
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccc(C2C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29F6NO3/c1-16-7-9-18(10-8-16)22-21(6-5-11-33(22)23(34)36-24(2,3)4)35-15-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h7-10,12-14,21-22H,5-6,11,15H2,1-4H3
InChIKeyMXHJECIBGDGMKR-UHFFFAOYSA-N
XLogP7.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate (CID 19379343) is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate is Cc1ccc(C2C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate?
The InChIKey is MXHJECIBGDGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO3/c1-16-7-9-18(10-8-16)22-21(6-5-11-33(22)23(34)36-24(2,3)4)35-15-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h7-10,12-14,21-22H,5-6,11,15H2,1-4H3.
What are the key properties of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate?
tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 19379343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).