methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate

C24H25F6NO3 — CID 10696382

IUPACmethyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C24H25F6NO3/c1-33-21(32)14-31-9-7-22(8-10-31,18-5-3-2-4-6-18)16-34-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13H,7-10,14-16H2,1H3
InChIKeyXJAFKPQDGZWHCY-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.45
Rot. Bonds7

About methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate

methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate (PubChem CID 10696382) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate
PubChem CID10696382
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Namemethyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C24H25F6NO3/c1-33-21(32)14-31-9-7-22(8-10-31,18-5-3-2-4-6-18)16-34-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13H,7-10,14-16H2,1H3
InChIKeyXJAFKPQDGZWHCY-UHFFFAOYSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate (CID 10696382) is methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate is COC(=O)CN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate?
The InChIKey is XJAFKPQDGZWHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-33-21(32)14-31-9-7-22(8-10-31,18-5-3-2-4-6-18)16-34-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13H,7-10,14-16H2,1H3.
What are the key properties of methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate?
methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate has a molecular weight of 489.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetate is sourced from PubChem (CID 10696382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).