2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide

C23H26F3N3O2 — CID 55550622

IUPAC2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F3N3O2/c24-18-6-4-17(5-7-18)16-28-11-2-12-29(14-13-28)22(30)3-1-10-27-23(31)20-9-8-19(25)15-21(20)26/h4-9,15H,1-3,10-14,16H2,(H,27,31)
InChIKeyLHXXXAYLDSTLRP-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.35
Rot. Bonds7

About 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide

2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide (PubChem CID 55550622) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
PubChem CID55550622
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F3N3O2/c24-18-6-4-17(5-7-18)16-28-11-2-12-29(14-13-28)22(30)3-1-10-27-23(31)20-9-8-19(25)15-21(20)26/h4-9,15H,1-3,10-14,16H2,(H,27,31)
InChIKeyLHXXXAYLDSTLRP-UHFFFAOYSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 37016302
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
2,4-difluoro-N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 24596002
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119423550
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55428497

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide (CID 55550622) is 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide is O=C(NCCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
The InChIKey is LHXXXAYLDSTLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c24-18-6-4-17(5-7-18)16-28-11-2-12-29(14-13-28)22(30)3-1-10-27-23(31)20-9-8-19(25)15-21(20)26/h4-9,15H,1-3,10-14,16H2,(H,27,31).
What are the key properties of 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide has a molecular weight of 433.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide is sourced from PubChem (CID 55550622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).