4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C24H28FN3O5 — CID 55911733

IUPAC4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O5/c1-17(29)18-5-10-21(22(16-18)32-2)33-15-3-4-23(30)27-11-13-28(14-12-27)24(31)26-20-8-6-19(25)7-9-20/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,31)
InChIKeyGXMCQIZNPLPJTA-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.57
Rot. Bonds8

About 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 55911733) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID55911733
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O5/c1-17(29)18-5-10-21(22(16-18)32-2)33-15-3-4-23(30)27-11-13-28(14-12-27)24(31)26-20-8-6-19(25)7-9-20/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,31)
InChIKeyGXMCQIZNPLPJTA-UHFFFAOYSA-N
XLogP3.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 60521078
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 55740540
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 55741827
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
4-(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 113112777
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593
4-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-propylbenzamide
CID 55894328
1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidine-2-carboxylic acid
CID 119175739
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 55911733) is 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is GXMCQIZNPLPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-17(29)18-5-10-21(22(16-18)32-2)33-15-3-4-23(30)27-11-13-28(14-12-27)24(31)26-20-8-6-19(25)7-9-20/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,31).
What are the key properties of 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).