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

C20H19F3N4O3 — CID 55898648

IUPAC3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccccc1-c1noc(CNc2cc(C(=O)NCC(F)(F)F)ccc2C)n1
InChIInChI=1S/C20H19F3N4O3/c1-12-7-8-13(19(28)25-11-20(21,22)23)9-15(12)24-10-17-26-18(27-30-17)14-5-3-4-6-16(14)29-2/h3-9,24H,10-11H2,1-2H3,(H,25,28)
InChIKeyKXPDHLDAXQJZPQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.96
Rot. Bonds7

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

3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55898648) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55898648
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccccc1-c1noc(CNc2cc(C(=O)NCC(F)(F)F)ccc2C)n1
InChIInChI=1S/C20H19F3N4O3/c1-12-7-8-13(19(28)25-11-20(21,22)23)9-15(12)24-10-17-26-18(27-30-17)14-5-3-4-6-16(14)29-2/h3-9,24H,10-11H2,1-2H3,(H,25,28)
InChIKeyKXPDHLDAXQJZPQ-UHFFFAOYSA-N
XLogP3.96
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 55898647
4-fluoro-N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 4976328
N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 99631138
N-benzyl-3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9354144
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
CID 30147688
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55201236
N-cyclopropyl-4-methyl-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537386
3-fluoro-4-methoxy-N-[[3-(2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 136666505
1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine
CID 55897271
2-methyl-N-[4-methyl-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]propanamide
CID 55894238
N-cyclohexyl-4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbenzamide
CID 55917739

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55898648) is 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is COc1ccccc1-c1noc(CNc2cc(C(=O)NCC(F)(F)F)ccc2C)n1.
What is the InChIKey of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is KXPDHLDAXQJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-12-7-8-13(19(28)25-11-20(21,22)23)9-15(12)24-10-17-26-18(27-30-17)14-5-3-4-6-16(14)29-2/h3-9,24H,10-11H2,1-2H3,(H,25,28).
What are the key properties of 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 420.39 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55898648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).