2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide

C22H28F2N4O2+2 — CID 8690981

IUPAC2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)NCCc1ccccc1F
InChIInChI=1S/C22H26F2N4O2/c23-18-5-3-6-19(14-18)26-22(30)16-28-12-10-27(11-13-28)15-21(29)25-9-8-17-4-1-2-7-20(17)24/h1-7,14H,8-13,15-16H2,(H,25,29)(H,26,30)/p+2
InChIKeyDAMRKVAEBYVGHR-UHFFFAOYSA-P
MW418.49 g/mol
LogP-0.95
Rot. Bonds8

About 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 8690981) has the molecular formula C22H28F2N4O2+2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID8690981
Molecular FormulaC22H28F2N4O2+2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)NCCc1ccccc1F
InChIInChI=1S/C22H26F2N4O2/c23-18-5-3-6-19(14-18)26-22(30)16-28-12-10-27(11-13-28)15-21(29)25-9-8-17-4-1-2-7-20(17)24/h1-7,14H,8-13,15-16H2,(H,25,29)(H,26,30)/p+2
InChIKeyDAMRKVAEBYVGHR-UHFFFAOYSA-P
XLogP-0.95
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-(3-fluoroanilino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 109000360
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8599706
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
CID 9435923
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9260240
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
N'-(3-cyanophenyl)-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108948356
N-[2-(2-fluorophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8549219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 8690981) is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide is O=C(C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)NCCc1ccccc1F.
What is the InChIKey of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is DAMRKVAEBYVGHR-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26F2N4O2/c23-18-5-3-6-19(14-18)26-22(30)16-28-12-10-27(11-13-28)15-21(29)25-9-8-17-4-1-2-7-20(17)24/h1-7,14H,8-13,15-16H2,(H,25,29)(H,26,30)/p+2.
What are the key properties of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 418.49 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 8690981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).