ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate

C20H28FN3O4 — CID 110305627

IUPACethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)15-22-18(25)6-4-3-5-16-7-9-17(21)10-8-16/h7-10H,2-6,11-15H2,1H3,(H,22,25)
InChIKeyNOIKNMOTGSDSFU-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.96
Rot. Bonds8

About ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate (PubChem CID 110305627) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate
PubChem CID110305627
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)15-22-18(25)6-4-3-5-16-7-9-17(21)10-8-16/h7-10H,2-6,11-15H2,1H3,(H,22,25)
InChIKeyNOIKNMOTGSDSFU-UHFFFAOYSA-N
XLogP1.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110605887
ethyl 4-[2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]acetyl]piperazine-1-carboxylate
CID 110305629
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530680
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
5-(4-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)pentanamide
CID 110306829
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]butanamide
CID 87010279
ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate (CID 110305627) is ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)CCCCc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is NOIKNMOTGSDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-2-28-20(27)24-13-11-23(12-14-24)19(26)15-22-18(25)6-4-3-5-16-7-9-17(21)10-8-16/h7-10H,2-6,11-15H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110305627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).