tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole

C34H41F3N6O3 — CID 178119455

IUPACtert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole
SMILESC#CCN(CCCNC(=O)OC(C)(C)C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3CCC3)c1)C2=O.Cn1cnnc1
InChIInChI=1S/C31H36F3N3O3.C3H5N3/c1-5-14-36(15-8-13-35-29(39)40-30(2,3)4)19-21-16-25-26(27(17-21)31(32,33)34)20-37(28(25)38)24-12-7-11-23(18-24)22-9-6-10-22;1-6-2-4-5-3-6/h1,7,11-12,16-18,22H,6,8-10,13-15,19-20H2,2-4H3,(H,35,39);2-3H,1H3
InChIKeyMXKCWPMGTODKFY-UHFFFAOYSA-N
MW638.74 g/mol
LogP6.30
Rot. Bonds9

About tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole

tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole (PubChem CID 178119455) has the molecular formula C34H41F3N6O3 and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole
PubChem CID178119455
Molecular FormulaC34H41F3N6O3
Molecular Weight638.74 g/mol
Exact Mass638.32
IUPAC Nametert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole
SMILESC#CCN(CCCNC(=O)OC(C)(C)C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3CCC3)c1)C2=O.Cn1cnnc1
InChIInChI=1S/C31H36F3N3O3.C3H5N3/c1-5-14-36(15-8-13-35-29(39)40-30(2,3)4)19-21-16-25-26(27(17-21)31(32,33)34)20-37(28(25)38)24-12-7-11-23(18-24)22-9-6-10-22;1-6-2-4-5-3-6/h1,7,11-12,16-18,22H,6,8-10,13-15,19-20H2,2-4H3,(H,35,39);2-3H,1H3
InChIKeyMXKCWPMGTODKFY-UHFFFAOYSA-N
XLogP6.30
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole?
The IUPAC name of tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole (CID 178119455) is tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole.
What is the SMILES notation for tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole?
The canonical SMILES for tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole is C#CCN(CCCNC(=O)OC(C)(C)C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3CCC3)c1)C2=O.Cn1cnnc1.
What is the InChIKey of tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole?
The InChIKey is MXKCWPMGTODKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O3.C3H5N3/c1-5-14-36(15-8-13-35-29(39)40-30(2,3)4)19-21-16-25-26(27(17-21)31(32,33)34)20-37(28(25)38)24-12-7-11-23(18-24)22-9-6-10-22;1-6-2-4-5-3-6/h1,7,11-12,16-18,22H,6,8-10,13-15,19-20H2,2-4H3,(H,35,39);2-3H,1H3.
What are the key properties of tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole?
tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole has a molecular weight of 638.74 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(3-cyclobutylphenyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl-prop-2-ynylamino]propyl]carbamate;4-methyl-1,2,4-triazole is sourced from PubChem (CID 178119455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).