N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C21H19F3N4O4 — CID 71487385

IUPACN-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1cccc2c1OCCO2
InChIInChI=1S/C21H19F3N4O4/c1-28(15-6-3-7-16-17(15)31-11-10-30-16)9-8-25-19(29)14-5-2-4-13(12-14)18-26-20(32-27-18)21(22,23)24/h2-7,12H,8-11H2,1H3,(H,25,29)
InChIKeyJAYJODAMJKCKFX-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.39
Rot. Bonds6

About N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 71487385) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID71487385
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC NameN-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1cccc2c1OCCO2
InChIInChI=1S/C21H19F3N4O4/c1-28(15-6-3-7-16-17(15)31-11-10-30-16)9-8-25-19(29)14-5-2-4-13(12-14)18-26-20(32-27-18)21(22,23)24/h2-7,12H,8-11H2,1H3,(H,25,29)
InChIKeyJAYJODAMJKCKFX-UHFFFAOYSA-N
XLogP3.39
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71203810
N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71185585
N-[2-[methyl-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71185596
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 53345129
N-[2-methyl-2-(3-phenylphenyl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 67379157
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
CID 71487667
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523934
N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 158026151
N-[[4-(5-phenyl-3-propan-2-yl-4H-thiopyran-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 123211479
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 171355611

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 71487385) is N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CN(CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is JAYJODAMJKCKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-28(15-6-3-7-16-17(15)31-11-10-30-16)9-8-25-19(29)14-5-2-4-13(12-14)18-26-20(32-27-18)21(22,23)24/h2-7,12H,8-11H2,1H3,(H,25,29).
What are the key properties of N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 448.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 71487385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).