6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

C36H45F3N6O2 — CID 178119904

IUPAC6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
SMILESCC.CC#CC(=O)N1CCCC1CNC(C)c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O.CC1CC(c2nncn2C)C1
InChIInChI=1S/C26H26F3N3O2.C8H13N3.C2H6/c1-3-8-24(33)31-12-7-11-20(31)15-30-17(2)18-13-21-22(23(14-18)26(27,28)29)16-32(25(21)34)19-9-5-4-6-10-19;1-6-3-7(4-6)8-10-9-5-11(8)2;1-2/h4-6,9-10,13-14,17,20,30H,7,11-12,15-16H2,1-2H3;5-7H,3-4H2,1-2H3;1-2H3
InChIKeyZSWZOIJBYFYAKC-UHFFFAOYSA-N
MW650.79 g/mol
LogP6.89
Rot. Bonds6

About 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (PubChem CID 178119904) has the molecular formula C36H45F3N6O2 and a molecular weight of 650.79 g/mol. Its IUPAC name is 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
PubChem CID178119904
Molecular FormulaC36H45F3N6O2
Molecular Weight650.79 g/mol
Exact Mass650.36
IUPAC Name6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
SMILESCC.CC#CC(=O)N1CCCC1CNC(C)c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O.CC1CC(c2nncn2C)C1
InChIInChI=1S/C26H26F3N3O2.C8H13N3.C2H6/c1-3-8-24(33)31-12-7-11-20(31)15-30-17(2)18-13-21-22(23(14-18)26(27,28)29)16-32(25(21)34)19-9-5-4-6-10-19;1-6-3-7(4-6)8-10-9-5-11(8)2;1-2/h4-6,9-10,13-14,17,20,30H,7,11-12,15-16H2,1-2H3;5-7H,3-4H2,1-2H3;1-2H3
InChIKeyZSWZOIJBYFYAKC-UHFFFAOYSA-N
XLogP6.89
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The IUPAC name of 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (CID 178119904) is 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.
What is the SMILES notation for 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The canonical SMILES for 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is CC.CC#CC(=O)N1CCCC1CNC(C)c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O.CC1CC(c2nncn2C)C1.
What is the InChIKey of 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The InChIKey is ZSWZOIJBYFYAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C8H13N3.C2H6/c1-3-8-24(33)31-12-7-11-20(31)15-30-17(2)18-13-21-22(23(14-18)26(27,28)29)16-32(25(21)34)19-9-5-4-6-10-19;1-6-3-7(4-6)8-10-9-5-11(8)2;1-2/h4-6,9-10,13-14,17,20,30H,7,11-12,15-16H2,1-2H3;5-7H,3-4H2,1-2H3;1-2H3.
What are the key properties of 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole has a molecular weight of 650.79 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is sourced from PubChem (CID 178119904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).