2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide

C22H20F3N3O5 — CID 108933673

IUPAC2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3ccc(CNC(=O)C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C22H20F3N3O5/c1-33-10-2-9-28-19(30)16-8-5-14(11-17(16)20(28)31)18(29)27-15-6-3-13(4-7-15)12-26-21(32)22(23,24)25/h3-8,11H,2,9-10,12H2,1H3,(H,26,32)(H,27,29)
InChIKeyJAOORSDXQZZPQI-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.75
Rot. Bonds8

About 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide

2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide (PubChem CID 108933673) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide
PubChem CID108933673
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC Name2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3ccc(CNC(=O)C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C22H20F3N3O5/c1-33-10-2-9-28-19(30)16-8-5-14(11-17(16)20(28)31)18(29)27-15-6-3-13(4-7-15)12-26-21(32)22(23,24)25/h3-8,11H,2,9-10,12H2,1H3,(H,26,32)(H,27,29)
InChIKeyJAOORSDXQZZPQI-UHFFFAOYSA-N
XLogP2.75
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928247
tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916927
2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925012
2-(3-methoxypropyl)-N-[4-(2-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4220387
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55642775
N-[2-(4-fluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9210461
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide (CID 108933673) is 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(CNC(=O)C(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide?
The InChIKey is JAOORSDXQZZPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-33-10-2-9-28-19(30)16-8-5-14(11-17(16)20(28)31)18(29)27-15-6-3-13(4-7-15)12-26-21(32)22(23,24)25/h3-8,11H,2,9-10,12H2,1H3,(H,26,32)(H,27,29).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide?
2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 108933673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).