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

C19H17F3N4O2 — CID 99631138

IUPACN-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
SMILESCCNC(=O)c1ccc(C)c(NCc2nc(-c3cc(F)c(F)c(F)c3)no2)c1
InChIInChI=1S/C19H17F3N4O2/c1-3-23-19(27)11-5-4-10(2)15(8-11)24-9-16-25-18(26-28-16)12-6-13(20)17(22)14(21)7-12/h4-8,24H,3,9H2,1-2H3,(H,23,27)
InChIKeyXFBSSEAMEWTXAS-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.82
Rot. Bonds6

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

N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide (PubChem CID 99631138) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
PubChem CID99631138
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
SMILESCCNC(=O)c1ccc(C)c(NCc2nc(-c3cc(F)c(F)c(F)c3)no2)c1
InChIInChI=1S/C19H17F3N4O2/c1-3-23-19(27)11-5-4-10(2)15(8-11)24-9-16-25-18(26-28-16)12-6-13(20)17(22)14(21)7-12/h4-8,24H,3,9H2,1-2H3,(H,23,27)
InChIKeyXFBSSEAMEWTXAS-UHFFFAOYSA-N
XLogP3.82
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
4-methyl-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 55898647
N-cyclopropyl-4-methyl-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537386
N-cyclopropyl-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methylbenzamide
CID 60537287
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55898648
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide
CID 86930943
N-ethyl-4-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzamide
CID 60936738
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
N-ethyl-4-methyl-3-(pyrimidin-4-ylmethylamino)benzamide
CID 62748907
4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methoxyphenyl)benzamide
CID 86919033
N-ethyl-4-methyl-3-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62757049

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide?
The IUPAC name of N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide (CID 99631138) is N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide.
What is the SMILES notation for N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide?
The canonical SMILES for N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide is CCNC(=O)c1ccc(C)c(NCc2nc(-c3cc(F)c(F)c(F)c3)no2)c1.
What is the InChIKey of N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide?
The InChIKey is XFBSSEAMEWTXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-3-23-19(27)11-5-4-10(2)15(8-11)24-9-16-25-18(26-28-16)12-6-13(20)17(22)14(21)7-12/h4-8,24H,3,9H2,1-2H3,(H,23,27).
What are the key properties of N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide?
N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide has a molecular weight of 390.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide is sourced from PubChem (CID 99631138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).