(2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C22H24F3NO3 — CID 6735787

IUPAC(2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-15-6-7-17(16(2)12-15)14-29-20(27)26-10-8-21(28,9-11-26)18-4-3-5-19(13-18)22(23,24)25/h3-7,12-13,28H,8-11,14H2,1-2H3
InChIKeyAJBDMBQAFUBGEG-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.94
Rot. Bonds3

About (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

(2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 6735787) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID6735787
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name(2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C22H24F3NO3/c1-15-6-7-17(16(2)12-15)14-29-20(27)26-10-8-21(28,9-11-26)18-4-3-5-19(13-18)22(23,24)25/h3-7,12-13,28H,8-11,14H2,1-2H3
InChIKeyAJBDMBQAFUBGEG-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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Related Compounds

US8592410, Comparator 8
CID 53473135
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473137
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473138
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473230
(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473231
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473232
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
1-(Biphenyl-4-yl)vinyl piperidine-1-carboxylate
CID 44201123
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473139
US11078186, Example 56
CID 149309349
Ethyl 4-hydroxy-4-(2,4,5-trimethylphenyl)piperidine-1-carboxylate
CID 3243816
US11078186, Example 8
CID 134506969

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 6735787) is (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is AJBDMBQAFUBGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-15-6-7-17(16(2)12-15)14-29-20(27)26-10-8-21(28,9-11-26)18-4-3-5-19(13-18)22(23,24)25/h3-7,12-13,28H,8-11,14H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
(2,4-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 (2,4-dimethylphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 6735787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).