methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate

C22H21F6NO3 — CID 22915655

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate
SMILESCOC(=O)C(OC1CCCNC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6NO3/c1-31-20(30)19(14-10-15(21(23,24)25)12-16(11-14)22(26,27)28)32-17-8-5-9-29-18(17)13-6-3-2-4-7-13/h2-4,6-7,10-12,17-19,29H,5,8-9H2,1H3
InChIKeyBFYRGOYUNJFBPR-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.45
Rot. Bonds5

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate (PubChem CID 22915655) has the molecular formula C22H21F6NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate
PubChem CID22915655
Molecular FormulaC22H21F6NO3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate
SMILESCOC(=O)C(OC1CCCNC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6NO3/c1-31-20(30)19(14-10-15(21(23,24)25)12-16(11-14)22(26,27)28)32-17-8-5-9-29-18(17)13-6-3-2-4-7-13/h2-4,6-7,10-12,17-19,29H,5,8-9H2,1H3
InChIKeyBFYRGOYUNJFBPR-UHFFFAOYSA-N
XLogP5.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate (CID 22915655) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate is COC(=O)C(OC1CCCNC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate?
The InChIKey is BFYRGOYUNJFBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO3/c1-31-20(30)19(14-10-15(21(23,24)25)12-16(11-14)22(26,27)28)32-17-8-5-9-29-18(17)13-6-3-2-4-7-13/h2-4,6-7,10-12,17-19,29H,5,8-9H2,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate has a molecular weight of 461.40 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate is sourced from PubChem (CID 22915655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).