methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate

C21H22FN3O3 — CID 165147433

IUPACmethyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate
SMILES[2H]C([2H])([2H])Oc1cc(C#N)ccc1N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1
InChIInChI=1S/C21H22FN3O3/c1-27-20-12-15(13-23)4-6-19(20)25-9-7-24(8-10-25)14-16-3-5-17(18(22)11-16)21(26)28-2/h3-6,11-12H,7-10,14H2,1-2H3/i1D3
InChIKeyCEPXWKGRLNATGK-FIBGUPNXSA-N
MW386.44 g/mol
LogP2.81
Rot. Bonds6

About methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate

methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 165147433) has the molecular formula C21H22FN3O3 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate
PubChem CID165147433
Molecular FormulaC21H22FN3O3
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate
SMILES[2H]C([2H])([2H])Oc1cc(C#N)ccc1N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1
InChIInChI=1S/C21H22FN3O3/c1-27-20-12-15(13-23)4-6-19(20)25-9-7-24(8-10-25)14-16-3-5-17(18(22)11-16)21(26)28-2/h3-6,11-12H,7-10,14H2,1-2H3/i1D3
InChIKeyCEPXWKGRLNATGK-FIBGUPNXSA-N
XLogP2.81
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate (CID 165147433) is methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate is [2H]C([2H])([2H])Oc1cc(C#N)ccc1N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1.
What is the InChIKey of methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is CEPXWKGRLNATGK-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-27-20-12-15(13-23)4-6-19(20)25-9-7-24(8-10-25)14-16-3-5-17(18(22)11-16)21(26)28-2/h3-6,11-12H,7-10,14H2,1-2H3/i1D3.
What are the key properties of methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 386.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-cyano-2-(trideuteriomethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 165147433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).