2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide

C19H27ClFN3O3 — CID 25379442

IUPAC2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H27ClFN3O3/c1-13(2)27-9-3-6-22-18(25)11-17-19(26)23-7-8-24(17)12-14-4-5-15(21)10-16(14)20/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyOXYJQQCLYLJWCZ-KRWDZBQOSA-N
MW399.89 g/mol
LogP2.10
Rot. Bonds9

About 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 25379442) has the molecular formula C19H27ClFN3O3 and a molecular weight of 399.89 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID25379442
Molecular FormulaC19H27ClFN3O3
Molecular Weight399.89 g/mol
Exact Mass399.17
IUPAC Name2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H27ClFN3O3/c1-13(2)27-9-3-6-22-18(25)11-17-19(26)23-7-8-24(17)12-14-4-5-15(21)10-16(14)20/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyOXYJQQCLYLJWCZ-KRWDZBQOSA-N
XLogP2.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 52.10
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-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 42193728
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 24793110
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 25483707
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
N-(3-methoxypropyl)-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45212622
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45174392
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714
N-(3-methoxypropyl)-2-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 45194109

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide (CID 25379442) is 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is OXYJQQCLYLJWCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27ClFN3O3/c1-13(2)27-9-3-6-22-18(25)11-17-19(26)23-7-8-24(17)12-14-4-5-15(21)10-16(14)20/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 399.89 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 25379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).