2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide

C15H19ClFN3O2 — CID 95725923

IUPAC2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFN3O2/c1-19(2)14(21)8-13-15(22)18-6-7-20(13)9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyJWFXABOODIYXOG-ZDUSSCGKSA-N
MW327.79 g/mol
LogP1.26
Rot. Bonds4

About 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide

2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide (PubChem CID 95725923) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
PubChem CID95725923
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Name2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H19ClFN3O2/c1-19(2)14(21)8-13-15(22)18-6-7-20(13)9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyJWFXABOODIYXOG-ZDUSSCGKSA-N
XLogP1.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide (CID 95725923) is 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is JWFXABOODIYXOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c1-19(2)14(21)8-13-15(22)18-6-7-20(13)9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide?
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 327.79 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 95725923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).