2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C23H36FN5O4 — CID 55518026

IUPAC2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(CC(=O)NCCCOC)CC1
InChIInChI=1S/C23H36FN5O4/c1-3-5-20(27-23(32)26-16-18-6-8-19(24)9-7-18)22(31)29-13-11-28(12-14-29)17-21(30)25-10-4-15-33-2/h6-9,20H,3-5,10-17H2,1-2H3,(H,25,30)(H2,26,27,32)
InChIKeyGECXDWRKHFZOSC-UHFFFAOYSA-N
MW465.57 g/mol
LogP1.09
Rot. Bonds12

About 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55518026) has the molecular formula C23H36FN5O4 and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55518026
Molecular FormulaC23H36FN5O4
Molecular Weight465.57 g/mol
Exact Mass465.28
IUPAC Name2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(CC(=O)NCCCOC)CC1
InChIInChI=1S/C23H36FN5O4/c1-3-5-20(27-23(32)26-16-18-6-8-19(24)9-7-18)22(31)29-13-11-28(12-14-29)17-21(30)25-10-4-15-33-2/h6-9,20H,3-5,10-17H2,1-2H3,(H,25,30)(H2,26,27,32)
InChIKeyGECXDWRKHFZOSC-UHFFFAOYSA-N
XLogP1.09
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55518440
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]urea
CID 42933803
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]urea
CID 42883941
(2R)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methoxyethyl)pentanamide
CID 99808381
1-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
CID 119647170
N-[(4-fluorophenyl)methyl]-1-[2-(3-methoxypropylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 78902359
1-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251312
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 112808098
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 55754127
1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
CID 119541243
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55427114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55518026) is 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(CC(=O)NCCCOC)CC1.
What is the InChIKey of 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is GECXDWRKHFZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O4/c1-3-5-20(27-23(32)26-16-18-6-8-19(24)9-7-18)22(31)29-13-11-28(12-14-29)17-21(30)25-10-4-15-33-2/h6-9,20H,3-5,10-17H2,1-2H3,(H,25,30)(H2,26,27,32).
What are the key properties of 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 465.57 g/mol, XLogP of 1.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55518026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).