2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

C18H22FN3O2 — CID 46444743

IUPAC2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O2/c1-3-8-20-18(24)14(2)21-9-11-22(12-10-21)17(23)13-15-4-6-16(19)7-5-15/h1,4-7,14H,8-13H2,2H3,(H,20,24)
InChIKeyLVYNAOIOKJJUMD-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.65
Rot. Bonds5

About 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (PubChem CID 46444743) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
PubChem CID46444743
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O2/c1-3-8-20-18(24)14(2)21-9-11-22(12-10-21)17(23)13-15-4-6-16(19)7-5-15/h1,4-7,14H,8-13H2,2H3,(H,20,24)
InChIKeyLVYNAOIOKJJUMD-UHFFFAOYSA-N
XLogP0.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 55682346
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(1-phenylbutyl)propanamide
CID 55682595
N-(cyclohexylcarbamoyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 46444767
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-propylpropanamide
CID 51107206
N-(5-chloro-2-pyridinyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 46444680
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
CID 37388989
(2S)-2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 94697489
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-hydroxy-2-phenylacetamide
CID 163876395
2-piperidin-1-yl-N-prop-2-ynylpropanamide
CID 130156837
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (CID 46444743) is 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The InChIKey is LVYNAOIOKJJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-3-8-20-18(24)14(2)21-9-11-22(12-10-21)17(23)13-15-4-6-16(19)7-5-15/h1,4-7,14H,8-13H2,2H3,(H,20,24).
What are the key properties of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide has a molecular weight of 331.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 46444743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).