methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate

C20H21F3N2O2 — CID 8547807

IUPACmethyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-19(26)16-5-2-4-15(12-16)14-24-8-10-25(11-9-24)18-7-3-6-17(13-18)20(21,22)23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyWWPLBLVMIQSTJA-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.81
Rot. Bonds4

About methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate

methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate (PubChem CID 8547807) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate
PubChem CID8547807
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-19(26)16-5-2-4-15(12-16)14-24-8-10-25(11-9-24)18-7-3-6-17(13-18)20(21,22)23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyWWPLBLVMIQSTJA-UHFFFAOYSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate (CID 8547807) is methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is WWPLBLVMIQSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-27-19(26)16-5-2-4-15(12-16)14-24-8-10-25(11-9-24)18-7-3-6-17(13-18)20(21,22)23/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 378.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 8547807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).