2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide

C25H21F3N4O3 — CID 46473145

IUPAC2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCCNc3ccc(C(F)(F)F)cn3)cc2C1=O
InChIInChI=1S/C25H21F3N4O3/c1-15-5-2-3-6-20(15)32-23(34)18-9-7-16(13-19(18)24(32)35)22(33)30-12-4-11-29-21-10-8-17(14-31-21)25(26,27)28/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,31)(H,30,33)
InChIKeyIXBWONIMDFUDEM-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.44
Rot. Bonds7

About 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide

2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide (PubChem CID 46473145) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide
PubChem CID46473145
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCCNc3ccc(C(F)(F)F)cn3)cc2C1=O
InChIInChI=1S/C25H21F3N4O3/c1-15-5-2-3-6-20(15)32-23(34)18-9-7-16(13-19(18)24(32)35)22(33)30-12-4-11-29-21-10-8-17(14-31-21)25(26,27)28/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,31)(H,30,33)
InChIKeyIXBWONIMDFUDEM-UHFFFAOYSA-N
XLogP4.44
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.44
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

2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9488931
2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
CID 39540741
2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
CID 46557209
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46426611
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46473392
4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305
4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
CID 46427172
3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55617740
1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
CID 55617742
4-butoxy-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46399393
N-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7961430

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide (CID 46473145) is 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide is Cc1ccccc1N1C(=O)c2ccc(C(=O)NCCCNc3ccc(C(F)(F)F)cn3)cc2C1=O.
What is the InChIKey of 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide?
The InChIKey is IXBWONIMDFUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-15-5-2-3-6-20(15)32-23(34)18-9-7-16(13-19(18)24(32)35)22(33)30-12-4-11-29-21-10-8-17(14-31-21)25(26,27)28/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,31)(H,30,33).
What are the key properties of 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide?
2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide has a molecular weight of 482.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide is sourced from PubChem (CID 46473145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).