3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

C20H16F3N5O5 — CID 178154829

IUPAC3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
SMILESCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1=CC(=O)N(C2CCC(=O)NC2=O)C1=O
InChIInChI=1S/C20H16F3N5O5/c1-27(13-8-16(30)28(19(13)32)12-6-7-14(29)24-18(12)31)9-15-25-17(26-33-15)10-2-4-11(5-3-10)20(21,22)23/h2-5,8,12H,6-7,9H2,1H3,(H,24,29,31)
InChIKeyLMPYNYZLVIVSJY-UHFFFAOYSA-N
MW463.37 g/mol
LogP1.25
Rot. Bonds5

About 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (PubChem CID 178154829) has the molecular formula C20H16F3N5O5 and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
PubChem CID178154829
Molecular FormulaC20H16F3N5O5
Molecular Weight463.37 g/mol
Exact Mass463.11
IUPAC Name3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
SMILESCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1=CC(=O)N(C2CCC(=O)NC2=O)C1=O
InChIInChI=1S/C20H16F3N5O5/c1-27(13-8-16(30)28(19(13)32)12-6-7-14(29)24-18(12)31)9-15-25-17(26-33-15)10-2-4-11(5-3-10)20(21,22)23/h2-5,8,12H,6-7,9H2,1H3,(H,24,29,31)
InChIKeyLMPYNYZLVIVSJY-UHFFFAOYSA-N
XLogP1.25
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154861
3-[3-[[3-(3-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154851
3-[3-[methyl-[[3-[3-(1,2-oxazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154722
3-[3-[methyl-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154900
3-[3-[methyl-[(5-phenyl-1,2,4-thiadiazol-3-yl)methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 178154935
N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 29208508
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 134033852
(E)-N-(2,6-dioxopiperidin-3-yl)-3-[[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methyl-4-oxobut-2-enamide
CID 178154746
3-[2-oxo-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]oxazolo[5,4-b]pyridin-1-yl]piperidine-2,6-dione
CID 178155074
6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 178101139
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-phenylethanol
CID 45235261
N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 28734076

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (CID 178154829) is 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1=CC(=O)N(C2CCC(=O)NC2=O)C1=O.
What is the InChIKey of 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is LMPYNYZLVIVSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O5/c1-27(13-8-16(30)28(19(13)32)12-6-7-14(29)24-18(12)31)9-15-25-17(26-33-15)10-2-4-11(5-3-10)20(21,22)23/h2-5,8,12H,6-7,9H2,1H3,(H,24,29,31).
What are the key properties of 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 463.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 178154829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).