methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate

C18H24F3NO5 — CID 170439631

IUPACmethyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate
SMILESCOC(=O)COC1CN(Cc2ccc(C(F)(F)F)cc2)CCC1(OC)OC
InChIInChI=1S/C18H24F3NO5/c1-24-16(23)12-27-15-11-22(9-8-17(15,25-2)26-3)10-13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12H2,1-3H3
InChIKeyGNEJLBNJXHFLTN-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.46
Rot. Bonds7

About methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate

methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate (PubChem CID 170439631) has the molecular formula C18H24F3NO5 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate
PubChem CID170439631
Molecular FormulaC18H24F3NO5
Molecular Weight391.39 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate
SMILESCOC(=O)COC1CN(Cc2ccc(C(F)(F)F)cc2)CCC1(OC)OC
InChIInChI=1S/C18H24F3NO5/c1-24-16(23)12-27-15-11-22(9-8-17(15,25-2)26-3)10-13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12H2,1-3H3
InChIKeyGNEJLBNJXHFLTN-UHFFFAOYSA-N
XLogP2.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate?
The IUPAC name of methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate (CID 170439631) is methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate is COC(=O)COC1CN(Cc2ccc(C(F)(F)F)cc2)CCC1(OC)OC.
What is the InChIKey of methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate?
The InChIKey is GNEJLBNJXHFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO5/c1-24-16(23)12-27-15-11-22(9-8-17(15,25-2)26-3)10-13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12H2,1-3H3.
What are the key properties of methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate?
methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate has a molecular weight of 391.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate is sourced from PubChem (CID 170439631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).