3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile

C23H23F4N3O2 — CID 24733262

IUPAC3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3F)CC2)c1
InChIInChI=1S/C23H23F4N3O2/c24-21-6-5-19(23(25,26)27)14-18(21)16-30-11-10-29(9-7-22(30)31)8-2-12-32-20-4-1-3-17(13-20)15-28/h1,3-6,13-14H,2,7-12,16H2
InChIKeySMUFHRVJUXZNON-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.22
Rot. Bonds7

About 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile

3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile (PubChem CID 24733262) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
PubChem CID24733262
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3F)CC2)c1
InChIInChI=1S/C23H23F4N3O2/c24-21-6-5-19(23(25,26)27)14-18(21)16-30-11-10-29(9-7-22(30)31)8-2-12-32-20-4-1-3-17(13-20)15-28/h1,3-6,13-14H,2,7-12,16H2
InChIKeySMUFHRVJUXZNON-UHFFFAOYSA-N
XLogP4.22
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile (CID 24733262) is 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3F)CC2)c1.
What is the InChIKey of 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
The InChIKey is SMUFHRVJUXZNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c24-21-6-5-19(23(25,26)27)14-18(21)16-30-11-10-29(9-7-22(30)31)8-2-12-32-20-4-1-3-17(13-20)15-28/h1,3-6,13-14H,2,7-12,16H2.
What are the key properties of 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile has a molecular weight of 449.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 24733262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).