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

C24H20F3N5O2 — CID 118735149

IUPACN-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C24H20F3N5O2/c25-24(26,27)18-11-9-16(10-12-18)22-31-21(34-32-22)14-29-13-15-5-7-17(8-6-15)23(33)30-20-4-2-1-3-19(20)28/h1-12,29H,13-14,28H2,(H,30,33)
InChIKeyLJBUMSGFXZINOC-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.88
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide (PubChem CID 118735149) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
PubChem CID118735149
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C24H20F3N5O2/c25-24(26,27)18-11-9-16(10-12-18)22-31-21(34-32-22)14-29-13-15-5-7-17(8-6-15)23(33)30-20-4-2-1-3-19(20)28/h1-12,29H,13-14,28H2,(H,30,33)
InChIKeyLJBUMSGFXZINOC-UHFFFAOYSA-N
XLogP4.88
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.88
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-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide (CID 118735149) is N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
The InChIKey is LJBUMSGFXZINOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c25-24(26,27)18-11-9-16(10-12-18)22-31-21(34-32-22)14-29-13-15-5-7-17(8-6-15)23(33)30-20-4-2-1-3-19(20)28/h1-12,29H,13-14,28H2,(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide has a molecular weight of 467.45 g/mol, XLogP of 4.88, 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-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide is sourced from PubChem (CID 118735149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).