1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C20H22F3N3O4 — CID 37364092

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)12-24-17(28)13-7-10-25(11-8-13)16(27)6-3-9-26-18(29)14-4-1-2-5-15(14)19(26)30/h1-2,4-5,13H,3,6-12H2,(H,24,28)
InChIKeyLNXIJQPPXGUCBL-UHFFFAOYSA-N
MW425.41 g/mol
LogP1.98
Rot. Bonds6

About 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 37364092) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID37364092
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)12-24-17(28)13-7-10-25(11-8-13)16(27)6-3-9-26-18(29)14-4-1-2-5-15(14)19(26)30/h1-2,4-5,13H,3,6-12H2,(H,24,28)
InChIKeyLNXIJQPPXGUCBL-UHFFFAOYSA-N
XLogP1.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 35169844
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548744
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2-methylpropanamide
CID 108558510
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-oxo-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butyl]isoindole-1,3-dione
CID 90539984
2-cyano-N-[[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]methyl]acetamide
CID 108922121
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
CID 108538961

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 37364092) is 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is LNXIJQPPXGUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c21-20(22,23)12-24-17(28)13-7-10-25(11-8-13)16(27)6-3-9-26-18(29)14-4-1-2-5-15(14)19(26)30/h1-2,4-5,13H,3,6-12H2,(H,24,28).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 37364092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).