[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate

C18H14F3N3O5 — CID 55494441

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1ccco1)OCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)12-4-1-3-11(9-12)16-23-14(29-24-16)10-28-15(25)6-7-22-17(26)13-5-2-8-27-13/h1-5,8-9H,6-7,10H2,(H,22,26)
InChIKeyBMICYMJLRZUALG-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.21
Rot. Bonds7

About [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate (PubChem CID 55494441) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate
PubChem CID55494441
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1ccco1)OCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)12-4-1-3-11(9-12)16-23-14(29-24-16)10-28-15(25)6-7-22-17(26)13-5-2-8-27-13/h1-5,8-9H,6-7,10H2,(H,22,26)
InChIKeyBMICYMJLRZUALG-UHFFFAOYSA-N
XLogP3.21
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 83278485
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29494232
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6472271
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55486110
[3-(trifluoromethyl)phenyl]methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627562
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46508077
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
(2-chlorophenyl)methyl 3-(furan-2-carbonylamino)propanoate
CID 46796022

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate (CID 55494441) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate is O=C(CCNC(=O)c1ccco1)OCc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate?
The InChIKey is BMICYMJLRZUALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)12-4-1-3-11(9-12)16-23-14(29-24-16)10-28-15(25)6-7-22-17(26)13-5-2-8-27-13/h1-5,8-9H,6-7,10H2,(H,22,26).
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate has a molecular weight of 409.32 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 55494441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).