(3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C22H24F3NO3 — CID 6735276

IUPAC(3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H24F3NO3/c1-15-10-16(2)12-17(11-15)14-29-20(27)26-8-6-21(28,7-9-26)18-4-3-5-19(13-18)22(23,24)25/h3-5,10-13,28H,6-9,14H2,1-2H3
InChIKeyUAEHOSXYGIFWJT-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.94
Rot. Bonds3

About (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

(3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 6735276) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID6735276
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name(3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H24F3NO3/c1-15-10-16(2)12-17(11-15)14-29-20(27)26-8-6-21(28,7-9-26)18-4-3-5-19(13-18)22(23,24)25/h3-5,10-13,28H,6-9,14H2,1-2H3
InChIKeyUAEHOSXYGIFWJT-UHFFFAOYSA-N
XLogP4.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 6735276) is (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is Cc1cc(C)cc(COC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is UAEHOSXYGIFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-15-10-16(2)12-17(11-15)14-29-20(27)26-8-6-21(28,7-9-26)18-4-3-5-19(13-18)22(23,24)25/h3-5,10-13,28H,6-9,14H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
(3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 6735276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).