2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide

C20H21BrF2N2O3 — CID 55793280

IUPAC2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1cc(F)ccc1Br)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H21BrF2N2O3/c21-18-8-5-15(23)13-17(18)20(27)25-11-9-19(26)24-10-1-2-12-28-16-6-3-14(22)4-7-16/h3-8,13H,1-2,9-12H2,(H,24,26)(H,25,27)
InChIKeyYKKPNOLGTWCSAC-UHFFFAOYSA-N
MW455.30 g/mol
LogP3.82
Rot. Bonds10

About 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide (PubChem CID 55793280) has the molecular formula C20H21BrF2N2O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide
PubChem CID55793280
Molecular FormulaC20H21BrF2N2O3
Molecular Weight455.30 g/mol
Exact Mass454.07
IUPAC Name2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1cc(F)ccc1Br)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H21BrF2N2O3/c21-18-8-5-15(23)13-17(18)20(27)25-11-9-19(26)24-10-1-2-12-28-16-6-3-14(22)4-7-16/h3-8,13H,1-2,9-12H2,(H,24,26)(H,25,27)
InChIKeyYKKPNOLGTWCSAC-UHFFFAOYSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
2-bromo-5-fluoro-N-[3-[[4-(2-methylpropoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 55896930
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-(4-bromophenyl)-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572295
4-amino-N-[4-(4-fluorophenoxy)butyl]butanamide
CID 119274703
N-[4-(4-fluorophenoxy)butyl]-3-(4-fluorophenyl)propanamide
CID 134056622
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2,4-difluoro-N-[3-oxo-3-(2-phenoxyethylamino)propyl]benzamide
CID 18168568
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55805759

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide (CID 55793280) is 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1cc(F)ccc1Br)NCCCCOc1ccc(F)cc1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide?
The InChIKey is YKKPNOLGTWCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF2N2O3/c21-18-8-5-15(23)13-17(18)20(27)25-11-9-19(26)24-10-1-2-12-28-16-6-3-14(22)4-7-16/h3-8,13H,1-2,9-12H2,(H,24,26)(H,25,27).
What are the key properties of 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide has a molecular weight of 455.30 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55793280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).