2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide

C17H23ClFN3O3 — CID 95721949

IUPAC2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFN3O3/c1-25-8-2-5-20-16(23)10-15-17(24)21-6-7-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyKOHLRXFWXGAVNA-OAHLLOKOSA-N
MW371.84 g/mol
LogP1.32
Rot. Bonds8

About 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide

2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 95721949) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
PubChem CID95721949
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Name2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFN3O3/c1-25-8-2-5-20-16(23)10-15-17(24)21-6-7-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyKOHLRXFWXGAVNA-OAHLLOKOSA-N
XLogP1.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 45251521
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 45235568
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
N-(3-methoxypropyl)-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45212622
N-(3-methoxypropyl)-2-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 45194109
N-(2-methoxyethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 56888571

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide (CID 95721949) is 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is KOHLRXFWXGAVNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23ClFN3O3/c1-25-8-2-5-20-16(23)10-15-17(24)21-6-7-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide?
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 371.84 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 95721949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).