methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate

C25H27F6NO4 — CID 19084711

IUPACmethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate
SMILESCOC(=O)COCC(OCC1(c2ccccc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO4/c1-34-22(33)15-35-14-21(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-16-23(7-9-32-10-8-23)18-5-3-2-4-6-18/h2-6,11-13,21,32H,7-10,14-16H2,1H3
InChIKeyAHTFUWIGTBZYBM-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.29
Rot. Bonds9

About methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate

methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate (PubChem CID 19084711) has the molecular formula C25H27F6NO4 and a molecular weight of 519.48 g/mol. Its IUPAC name is methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate
PubChem CID19084711
Molecular FormulaC25H27F6NO4
Molecular Weight519.48 g/mol
Exact Mass519.18
IUPAC Namemethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate
SMILESCOC(=O)COCC(OCC1(c2ccccc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO4/c1-34-22(33)15-35-14-21(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-16-23(7-9-32-10-8-23)18-5-3-2-4-6-18/h2-6,11-13,21,32H,7-10,14-16H2,1H3
InChIKeyAHTFUWIGTBZYBM-UHFFFAOYSA-N
XLogP5.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate (CID 19084711) is methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate is COC(=O)COCC(OCC1(c2ccccc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate?
The InChIKey is AHTFUWIGTBZYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO4/c1-34-22(33)15-35-14-21(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-16-23(7-9-32-10-8-23)18-5-3-2-4-6-18/h2-6,11-13,21,32H,7-10,14-16H2,1H3.
What are the key properties of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate?
methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate has a molecular weight of 519.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethoxy]acetate is sourced from PubChem (CID 19084711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).