2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide

C21H25FN4O3 — CID 24819230

IUPAC2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCOc1cccnc1
InChIInChI=1S/C21H25FN4O3/c22-17-5-1-4-16(12-17)15-26-10-9-25-21(28)19(26)13-20(27)24-8-3-11-29-18-6-2-7-23-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,24,27)(H,25,28)
InChIKeyMYCGCGVLFXCRQG-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.50
Rot. Bonds9

About 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide

2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide (PubChem CID 24819230) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide
PubChem CID24819230
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCOc1cccnc1
InChIInChI=1S/C21H25FN4O3/c22-17-5-1-4-16(12-17)15-26-10-9-25-21(28)19(26)13-20(27)24-8-3-11-29-18-6-2-7-23-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,24,27)(H,25,28)
InChIKeyMYCGCGVLFXCRQG-UHFFFAOYSA-N
XLogP1.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide (CID 24819230) is 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide is O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCOc1cccnc1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide?
The InChIKey is MYCGCGVLFXCRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c22-17-5-1-4-16(12-17)15-26-10-9-25-21(28)19(26)13-20(27)24-8-3-11-29-18-6-2-7-23-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,24,27)(H,25,28).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide?
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide has a molecular weight of 400.45 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-pyridin-3-yloxypropyl)acetamide is sourced from PubChem (CID 24819230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).