2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate

C18H20F3N3O4 — CID 155768439

IUPAC2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate
SMILESCCC(=O)OCCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)CC
InChIInChI=1S/C18H20F3N3O4/c1-3-14(25)24(9-10-27-15(26)4-2)11-12-5-7-13(8-6-12)16-22-17(28-23-16)18(19,20)21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyNGVCEKJGAZRJSH-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.45
Rot. Bonds8

About 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate

2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate (PubChem CID 155768439) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate.

Molecular Properties

Compound Name2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate
PubChem CID155768439
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate
SMILESCCC(=O)OCCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)CC
InChIInChI=1S/C18H20F3N3O4/c1-3-14(25)24(9-10-27-15(26)4-2)11-12-5-7-13(8-6-12)16-22-17(28-23-16)18(19,20)21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyNGVCEKJGAZRJSH-UHFFFAOYSA-N
XLogP3.45
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768861
[2-[2-methoxyethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl] acetate
CID 155768549
N-ethyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 137366881
ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate
CID 146521241
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
2,3-difluoro-N-(2-methoxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137362443
1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521234
2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate
CID 155768858
2-[2-methoxyethyl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]acetic acid
CID 119348135
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521115
N-ethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768428

Frequently Asked Questions

What is the IUPAC name of 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate?
The IUPAC name of 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate (CID 155768439) is 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate.
What is the SMILES notation for 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate?
The canonical SMILES for 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate is CCC(=O)OCCN(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)CC.
What is the InChIKey of 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate?
The InChIKey is NGVCEKJGAZRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-3-14(25)24(9-10-27-15(26)4-2)11-12-5-7-13(8-6-12)16-22-17(28-23-16)18(19,20)21/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate?
2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate has a molecular weight of 399.37 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate is sourced from PubChem (CID 155768439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).