3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide

C25H23FN4O3 — CID 60542267

IUPAC3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide
SMILESCOc1ccc(NC(C)c2nnc(-c3ccc(C)cc3)o2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C25H23FN4O3/c1-15-7-9-17(10-8-15)25-30-29-24(33-25)16(2)27-20-11-12-22(32-3)21(14-20)28-23(31)18-5-4-6-19(26)13-18/h4-14,16,27H,1-3H3,(H,28,31)
InChIKeyFZVILNPLQRTHGX-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.62
Rot. Bonds7

About 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide

3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide (PubChem CID 60542267) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide
PubChem CID60542267
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide
SMILESCOc1ccc(NC(C)c2nnc(-c3ccc(C)cc3)o2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C25H23FN4O3/c1-15-7-9-17(10-8-15)25-30-29-24(33-25)16(2)27-20-11-12-22(32-3)21(14-20)28-23(31)18-5-4-6-19(26)13-18/h4-14,16,27H,1-3H3,(H,28,31)
InChIKeyFZVILNPLQRTHGX-UHFFFAOYSA-N
XLogP5.62
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide (CID 60542267) is 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide is COc1ccc(NC(C)c2nnc(-c3ccc(C)cc3)o2)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide?
The InChIKey is FZVILNPLQRTHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15-7-9-17(10-8-15)25-30-29-24(33-25)16(2)27-20-11-12-22(32-3)21(14-20)28-23(31)18-5-4-6-19(26)13-18/h4-14,16,27H,1-3H3,(H,28,31).
What are the key properties of 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide?
3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide has a molecular weight of 446.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide is sourced from PubChem (CID 60542267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).