N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole

C32H35F3N6O2 — CID 178119880

IUPACN-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole
SMILESC#CCN(CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3CCC3)c1)C2=O)C(=O)C=C.Cn1cnnc1
InChIInChI=1S/C29H30F3N3O2.C3H5N3/c1-3-13-34(27(36)4-2)14-7-12-33-18-20-15-24-25(26(16-20)29(30,31)32)19-35(28(24)37)23-11-6-10-22(17-23)21-8-5-9-21;1-6-2-4-5-3-6/h1,4,6,10-11,15-17,21,33H,2,5,7-9,12-14,18-19H2;2-3H,1H3
InChIKeyGEJSDTMYMJWBTE-UHFFFAOYSA-N
MW592.67 g/mol
LogP5.08
Rot. Bonds10

About N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole

N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole (PubChem CID 178119880) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole.

Molecular Properties

Compound NameN-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole
PubChem CID178119880
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC NameN-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole
SMILESC#CCN(CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3CCC3)c1)C2=O)C(=O)C=C.Cn1cnnc1
InChIInChI=1S/C29H30F3N3O2.C3H5N3/c1-3-13-34(27(36)4-2)14-7-12-33-18-20-15-24-25(26(16-20)29(30,31)32)19-35(28(24)37)23-11-6-10-22(17-23)21-8-5-9-21;1-6-2-4-5-3-6/h1,4,6,10-11,15-17,21,33H,2,5,7-9,12-14,18-19H2;2-3H,1H3
InChIKeyGEJSDTMYMJWBTE-UHFFFAOYSA-N
XLogP5.08
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole?
The IUPAC name of N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole (CID 178119880) is N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole.
What is the SMILES notation for N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole?
The canonical SMILES for N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole is C#CCN(CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3CCC3)c1)C2=O)C(=O)C=C.Cn1cnnc1.
What is the InChIKey of N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole?
The InChIKey is GEJSDTMYMJWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2.C3H5N3/c1-3-13-34(27(36)4-2)14-7-12-33-18-20-15-24-25(26(16-20)29(30,31)32)19-35(28(24)37)23-11-6-10-22(17-23)21-8-5-9-21;1-6-2-4-5-3-6/h1,4,6,10-11,15-17,21,33H,2,5,7-9,12-14,18-19H2;2-3H,1H3.
What are the key properties of N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole?
N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole has a molecular weight of 592.67 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]propyl]-N-prop-2-ynylprop-2-enamide;4-methyl-1,2,4-triazole is sourced from PubChem (CID 178119880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).