1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide

C20H22F3N3O4 — CID 108932686

IUPAC1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCC3CCN(C(=O)C(F)(F)F)CC3)cc2C1=O
InChIInChI=1S/C20H22F3N3O4/c1-11(2)26-17(28)14-4-3-13(9-15(14)18(26)29)16(27)24-10-12-5-7-25(8-6-12)19(30)20(21,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,27)
InChIKeyARAPMWLRJHOSMN-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.22
Rot. Bonds4

About 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide

1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide (PubChem CID 108932686) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide
PubChem CID108932686
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCC3CCN(C(=O)C(F)(F)F)CC3)cc2C1=O
InChIInChI=1S/C20H22F3N3O4/c1-11(2)26-17(28)14-4-3-13(9-15(14)18(26)29)16(27)24-10-12-5-7-25(8-6-12)19(30)20(21,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,27)
InChIKeyARAPMWLRJHOSMN-UHFFFAOYSA-N
XLogP2.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.22
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

[3-[[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927073
[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927074
tert-butyl N-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916710
tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919268
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571800
2-(4-methylphenyl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 71866670
2-(2-methylpropyl)-1,3-dioxo-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]isoindole-5-carboxamide
CID 108924611
tert-butyl N-[2-[4-[[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916398
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108537808
2,3,4-trifluoro-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzamide
CID 108932810
(2R)-2-amino-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 119336692
5-(3-methoxypyrrolidine-1-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108754153

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide (CID 108932686) is 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NCC3CCN(C(=O)C(F)(F)F)CC3)cc2C1=O.
What is the InChIKey of 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide?
The InChIKey is ARAPMWLRJHOSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-11(2)26-17(28)14-4-3-13(9-15(14)18(26)29)16(27)24-10-12-5-7-25(8-6-12)19(30)20(21,22)23/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,24,27).
What are the key properties of 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide?
1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 108932686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).