4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C21H17F3N4O6 — CID 53295618

IUPAC4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CNC2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H17F3N4O6/c1-32-14-6-4-13(5-7-14)28-17(20(31)34-26-28)11-25-16-10-18(29)27(19(16)30)12-2-8-15(9-3-12)33-21(22,23)24/h2-9,16,25H,10-11H2,1H3
InChIKeyIERKPLKBLATYDO-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.35
Rot. Bonds7

About 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53295618) has the molecular formula C21H17F3N4O6 and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53295618
Molecular FormulaC21H17F3N4O6
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC Name4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CNC2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C21H17F3N4O6/c1-32-14-6-4-13(5-7-14)28-17(20(31)34-26-28)11-25-16-10-18(29)27(19(16)30)12-2-8-15(9-3-12)33-21(22,23)24/h2-9,16,25H,10-11H2,1H3
InChIKeyIERKPLKBLATYDO-UHFFFAOYSA-N
XLogP1.35
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295764
4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295394
4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295630
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295628
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291837
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
(3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-2,5-dione
CID 683439
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
(3S)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 97290160
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954

Frequently Asked Questions

What is the IUPAC name of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53295618) is 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CNC2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is IERKPLKBLATYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O6/c1-32-14-6-4-13(5-7-14)28-17(20(31)34-26-28)11-25-16-10-18(29)27(19(16)30)12-2-8-15(9-3-12)33-21(22,23)24/h2-9,16,25H,10-11H2,1H3.
What are the key properties of 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 478.38 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).