2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

C23H33FN4O2+2 — CID 8690589

IUPAC2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C23H31FN4O2/c1-4-8-28-17(2)13-21(18(28)3)22(29)15-26-9-11-27(12-10-26)16-23(30)25-20-7-5-6-19(24)14-20/h5-7,13-14H,4,8-12,15-16H2,1-3H3,(H,25,30)/p+2
InChIKeyJDRGBOWHDYEVQM-UHFFFAOYSA-P
MW416.54 g/mol
LogP0.26
Rot. Bonds8

About 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8690589) has the molecular formula C23H33FN4O2+2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8690589
Molecular FormulaC23H33FN4O2+2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c1C
InChIInChI=1S/C23H31FN4O2/c1-4-8-28-17(2)13-21(18(28)3)22(29)15-26-9-11-27(12-10-26)16-23(30)25-20-7-5-6-19(24)14-20/h5-7,13-14H,4,8-12,15-16H2,1-3H3,(H,25,30)/p+2
InChIKeyJDRGBOWHDYEVQM-UHFFFAOYSA-P
XLogP0.26
TPSA59.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917367
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690487
[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8846302
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846186
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8690589) is 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is CCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c1C.
What is the InChIKey of 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is JDRGBOWHDYEVQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31FN4O2/c1-4-8-28-17(2)13-21(18(28)3)22(29)15-26-9-11-27(12-10-26)16-23(30)25-20-7-5-6-19(24)14-20/h5-7,13-14H,4,8-12,15-16H2,1-3H3,(H,25,30)/p+2.
What are the key properties of 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).