N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C22H22F3N3O4 — CID 55642775

IUPACN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C22H22F3N3O4/c1-27(2)14-6-8-18(17(12-14)22(23,24)25)26-19(29)13-5-7-15-16(11-13)21(31)28(20(15)30)9-4-10-32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,29)
InChIKeyYSTUSPUHXQGVEU-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.66
Rot. Bonds7

About N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55642775) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID55642775
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C22H22F3N3O4/c1-27(2)14-6-8-18(17(12-14)22(23,24)25)26-19(29)13-5-7-15-16(11-13)21(31)28(20(15)30)9-4-10-32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,29)
InChIKeyYSTUSPUHXQGVEU-UHFFFAOYSA-N
XLogP3.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

2-(3-methoxypropyl)-1,3-dioxo-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]isoindole-5-carboxamide
CID 108933673
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
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
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 31527602
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 37004930
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
N-[2-(diethylcarbamoylamino)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108571981
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750653
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 16549692

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 55642775) is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3C(F)(F)F)cc2C1=O.
What is the InChIKey of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is YSTUSPUHXQGVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-27(2)14-6-8-18(17(12-14)22(23,24)25)26-19(29)13-5-7-15-16(11-13)21(31)28(20(15)30)9-4-10-32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,29).
What are the key properties of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55642775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).