(2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide

C17H22FN3O3 — CID 125003622

IUPAC(2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C17H22FN3O3/c1-12(22)20-8-9-21(15(11-20)17(24)19(2)3)16(23)10-13-4-6-14(18)7-5-13/h4-7,15H,8-11H2,1-3H3/t15-/m0/s1
InChIKeySSXKLRQLACAWFN-HNNXBMFYSA-N
MW335.38 g/mol
LogP0.52
Rot. Bonds3

About (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide

(2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide (PubChem CID 125003622) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide
PubChem CID125003622
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C17H22FN3O3/c1-12(22)20-8-9-21(15(11-20)17(24)19(2)3)16(23)10-13-4-6-14(18)7-5-13/h4-7,15H,8-11H2,1-3H3/t15-/m0/s1
InChIKeySSXKLRQLACAWFN-HNNXBMFYSA-N
XLogP0.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide (CID 125003622) is (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide is CC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(=O)N(C)C)C1.
What is the InChIKey of (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide?
The InChIKey is SSXKLRQLACAWFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-12(22)20-8-9-21(15(11-20)17(24)19(2)3)16(23)10-13-4-6-14(18)7-5-13/h4-7,15H,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide?
(2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-1-[2-(4-fluorophenyl)acetyl]-N,N-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 125003622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).