N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide

C28H20F2N4O — CID 166398637

IUPACN-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide
SMILESO=C(NCc1ccccc1)c1cc(-c2ccc(F)cc2)cc(-c2cn(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C28H20F2N4O/c29-24-8-6-20(7-9-24)21-14-22(27-18-34(33-32-27)26-12-10-25(30)11-13-26)16-23(15-21)28(35)31-17-19-4-2-1-3-5-19/h1-16,18H,17H2,(H,31,35)
InChIKeyXJJWIOARWFCCEC-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.81
Rot. Bonds6

About N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide

N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide (PubChem CID 166398637) has the molecular formula C28H20F2N4O and a molecular weight of 466.49 g/mol. Its IUPAC name is N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide
PubChem CID166398637
Molecular FormulaC28H20F2N4O
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC NameN-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide
SMILESO=C(NCc1ccccc1)c1cc(-c2ccc(F)cc2)cc(-c2cn(-c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C28H20F2N4O/c29-24-8-6-20(7-9-24)21-14-22(27-18-34(33-32-27)26-12-10-25(30)11-13-26)16-23(15-21)28(35)31-17-19-4-2-1-3-5-19/h1-16,18H,17H2,(H,31,35)
InChIKeyXJJWIOARWFCCEC-UHFFFAOYSA-N
XLogP5.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide?
The IUPAC name of N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide (CID 166398637) is N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide.
What is the SMILES notation for N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide?
The canonical SMILES for N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide is O=C(NCc1ccccc1)c1cc(-c2ccc(F)cc2)cc(-c2cn(-c3ccc(F)cc3)nn2)c1.
What is the InChIKey of N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide?
The InChIKey is XJJWIOARWFCCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O/c29-24-8-6-20(7-9-24)21-14-22(27-18-34(33-32-27)26-12-10-25(30)11-13-26)16-23(15-21)28(35)31-17-19-4-2-1-3-5-19/h1-16,18H,17H2,(H,31,35).
What are the key properties of N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide?
N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide has a molecular weight of 466.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide is sourced from PubChem (CID 166398637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).