methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate

C22H25F2N3O3 — CID 2768265

IUPACmethyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C22H25F2N3O3/c1-30-22(29)14-20(16-3-2-4-18(24)13-16)25-21(28)15-26-9-11-27(12-10-26)19-7-5-17(23)6-8-19/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,28)
InChIKeyHQEZDJIMTGHVPK-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.51
Rot. Bonds7

About methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate

methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate (PubChem CID 2768265) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate
PubChem CID2768265
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Namemethyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C22H25F2N3O3/c1-30-22(29)14-20(16-3-2-4-18(24)13-16)25-21(28)15-26-9-11-27(12-10-26)19-7-5-17(23)6-8-19/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,28)
InChIKeyHQEZDJIMTGHVPK-UHFFFAOYSA-N
XLogP2.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate (CID 2768265) is methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1.
What is the InChIKey of methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate?
The InChIKey is HQEZDJIMTGHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-30-22(29)14-20(16-3-2-4-18(24)13-16)25-21(28)15-26-9-11-27(12-10-26)19-7-5-17(23)6-8-19/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,28).
What are the key properties of methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate?
methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 417.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 2768265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).