ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate

C18H21F3N4O4 — CID 146521241

IUPACethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)N(CC)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H21F3N4O4/c1-4-25(17(27)24(3)11-14(26)28-5-2)10-12-6-8-13(9-7-12)15-22-16(29-23-15)18(19,20)21/h6-9H,4-5,10-11H2,1-3H3
InChIKeyPMWVBPFIIBYNRW-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.19
Rot. Bonds7

About ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate

ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate (PubChem CID 146521241) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate
PubChem CID146521241
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Nameethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)N(CC)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H21F3N4O4/c1-4-25(17(27)24(3)11-14(26)28-5-2)10-12-6-8-13(9-7-12)15-22-16(29-23-15)18(19,20)21/h6-9H,4-5,10-11H2,1-3H3
InChIKeyPMWVBPFIIBYNRW-UHFFFAOYSA-N
XLogP3.19
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate with MolForge

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Related Compounds

1-(cyanomethyl)-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521173
2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]butanoic acid
CID 146521240
1-cyclobutyl-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521164
N-ethyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 137366881
2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate
CID 155768439
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521115
N-(2-hydroxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768861
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
N-ethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768428
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 146521232
N-[2-(dimethylamino)ethyl]-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71231062
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate (CID 146521241) is ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)N(CC)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate?
The InChIKey is PMWVBPFIIBYNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-4-25(17(27)24(3)11-14(26)28-5-2)10-12-6-8-13(9-7-12)15-22-16(29-23-15)18(19,20)21/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate?
ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate has a molecular weight of 414.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate is sourced from PubChem (CID 146521241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).