N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide

C23H20FN5O2 — CID 118735152

IUPACN-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C23H20FN5O2/c24-18-11-9-16(10-12-18)22-28-21(31-29-22)14-26-13-15-5-7-17(8-6-15)23(30)27-20-4-2-1-3-19(20)25/h1-12,26H,13-14,25H2,(H,27,30)
InChIKeyQPBKWWNMNUELRA-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.00
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide (PubChem CID 118735152) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
PubChem CID118735152
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C23H20FN5O2/c24-18-11-9-16(10-12-18)22-28-21(31-29-22)14-26-13-15-5-7-17(8-6-15)23(30)27-20-4-2-1-3-19(20)25/h1-12,26H,13-14,25H2,(H,27,30)
InChIKeyQPBKWWNMNUELRA-UHFFFAOYSA-N
XLogP4.00
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide (CID 118735152) is N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The InChIKey is QPBKWWNMNUELRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-18-11-9-16(10-12-18)22-28-21(31-29-22)14-26-13-15-5-7-17(8-6-15)23(30)27-20-4-2-1-3-19(20)25/h1-12,26H,13-14,25H2,(H,27,30).
What are the key properties of N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide has a molecular weight of 417.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide is sourced from PubChem (CID 118735152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).