2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide

C20H28F2N4O4 — CID 55428497

IUPAC2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H28F2N4O4/c1-30-12-2-6-23-18(27)14-25-8-10-26(11-9-25)19(28)5-7-24-20(29)16-4-3-15(21)13-17(16)22/h3-4,13H,2,5-12,14H2,1H3,(H,23,27)(H,24,29)
InChIKeyMBNFQSPUSXOVOP-UHFFFAOYSA-N
MW426.46 g/mol
LogP0.38
Rot. Bonds10

About 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide

2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 55428497) has the molecular formula C20H28F2N4O4 and a molecular weight of 426.46 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID55428497
Molecular FormulaC20H28F2N4O4
Molecular Weight426.46 g/mol
Exact Mass426.21
IUPAC Name2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H28F2N4O4/c1-30-12-2-6-23-18(27)14-25-8-10-26(11-9-25)19(28)5-7-24-20(29)16-4-3-15(21)13-17(16)22/h3-4,13H,2,5-12,14H2,1H3,(H,23,27)(H,24,29)
InChIKeyMBNFQSPUSXOVOP-UHFFFAOYSA-N
XLogP0.38
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55429216
2,4-difluoro-N-[3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]propyl]benzamide
CID 41492581
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
2-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 86929499
N-(3-methoxypropyl)-2-[4-(4-naphthalen-2-yl-4-oxobutanoyl)piperazin-1-yl]acetamide
CID 8945176
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 26959613
2,4-difluoro-N-[4-[2-(4-methylpiperidin-1-yl)ethylamino]-4-oxobutyl]benzamide
CID 55717928
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55432469

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide (CID 55428497) is 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide is COCCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is MBNFQSPUSXOVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O4/c1-30-12-2-6-23-18(27)14-25-8-10-26(11-9-25)19(28)5-7-24-20(29)16-4-3-15(21)13-17(16)22/h3-4,13H,2,5-12,14H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 426.46 g/mol, XLogP of 0.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 55428497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).