methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate

C20H25F3N2O6 — CID 67084217

IUPACmethyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate
SMILESCOC(=O)OC1CC(c2ccc(OC(F)(F)F)c(C)c2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H25F3N2O6/c1-13-9-14(3-4-17(13)31-20(21,22)23)15-10-16(30-19(27)28-2)12-25(11-15)18(26)24-5-7-29-8-6-24/h3-4,9,15-16H,5-8,10-12H2,1-2H3
InChIKeyWNHKXBJLFFINGS-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.29
Rot. Bonds3

About methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate

methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate (PubChem CID 67084217) has the molecular formula C20H25F3N2O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate
PubChem CID67084217
Molecular FormulaC20H25F3N2O6
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Namemethyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate
SMILESCOC(=O)OC1CC(c2ccc(OC(F)(F)F)c(C)c2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H25F3N2O6/c1-13-9-14(3-4-17(13)31-20(21,22)23)15-10-16(30-19(27)28-2)12-25(11-15)18(26)24-5-7-29-8-6-24/h3-4,9,15-16H,5-8,10-12H2,1-2H3
InChIKeyWNHKXBJLFFINGS-UHFFFAOYSA-N
XLogP3.29
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3,4-dimethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 67084237
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidin-3-yl] methyl carbonate
CID 67084302
[1-(4-cyanopiperidine-1-carbonyl)-5-(3,4-dimethylphenyl)piperidin-3-yl] methyl carbonate
CID 67084335
[3-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002279
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002657
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
methyl N-ethenyl-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboximidate
CID 143810918
1-(morpholine-4-carbonyl)-N-(2-oxopropyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 160589844
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid
CID 68762970

Frequently Asked Questions

What is the IUPAC name of methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate?
The IUPAC name of methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate (CID 67084217) is methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate.
What is the SMILES notation for methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate?
The canonical SMILES for methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate is COC(=O)OC1CC(c2ccc(OC(F)(F)F)c(C)c2)CN(C(=O)N2CCOCC2)C1.
What is the InChIKey of methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate?
The InChIKey is WNHKXBJLFFINGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O6/c1-13-9-14(3-4-17(13)31-20(21,22)23)15-10-16(30-19(27)28-2)12-25(11-15)18(26)24-5-7-29-8-6-24/h3-4,9,15-16H,5-8,10-12H2,1-2H3.
What are the key properties of methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate?
methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate has a molecular weight of 446.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate is sourced from PubChem (CID 67084217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).