N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

C32H40F3N9O2 — CID 178120083

IUPACN-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
SMILESC=CC(=O)N(CCNCc1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O)C/C(N)=C/NN.CC1CC(c2nncn2C)C1
InChIInChI=1S/C24H27F3N6O2.C8H13N3/c1-2-22(34)32(14-17(28)13-31-29)9-8-30-12-16-10-19-20(21(11-16)24(25,26)27)15-33(23(19)35)18-6-4-3-5-7-18;1-6-3-7(4-6)8-10-9-5-11(8)2/h2-7,10-11,13,30-31H,1,8-9,12,14-15,28-29H2;5-7H,3-4H2,1-2H3/b17-13-;
InChIKeyFTUJDUVXYMEEFD-VSORCOHTSA-N
MW639.73 g/mol
LogP3.56
Rot. Bonds11

About N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (PubChem CID 178120083) has the molecular formula C32H40F3N9O2 and a molecular weight of 639.73 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
PubChem CID178120083
Molecular FormulaC32H40F3N9O2
Molecular Weight639.73 g/mol
Exact Mass639.33
IUPAC NameN-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
SMILESC=CC(=O)N(CCNCc1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O)C/C(N)=C/NN.CC1CC(c2nncn2C)C1
InChIInChI=1S/C24H27F3N6O2.C8H13N3/c1-2-22(34)32(14-17(28)13-31-29)9-8-30-12-16-10-19-20(21(11-16)24(25,26)27)15-33(23(19)35)18-6-4-3-5-7-18;1-6-3-7(4-6)8-10-9-5-11(8)2/h2-7,10-11,13,30-31H,1,8-9,12,14-15,28-29H2;5-7H,3-4H2,1-2H3/b17-13-;
InChIKeyFTUJDUVXYMEEFD-VSORCOHTSA-N
XLogP3.56
TPSA147.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The IUPAC name of N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (CID 178120083) is N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.
What is the SMILES notation for N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The canonical SMILES for N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is C=CC(=O)N(CCNCc1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O)C/C(N)=C/NN.CC1CC(c2nncn2C)C1.
What is the InChIKey of N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
The InChIKey is FTUJDUVXYMEEFD-VSORCOHTSA-N. The full InChI is InChI=1S/C24H27F3N6O2.C8H13N3/c1-2-22(34)32(14-17(28)13-31-29)9-8-30-12-16-10-19-20(21(11-16)24(25,26)27)15-33(23(19)35)18-6-4-3-5-7-18;1-6-3-7(4-6)8-10-9-5-11(8)2/h2-7,10-11,13,30-31H,1,8-9,12,14-15,28-29H2;5-7H,3-4H2,1-2H3/b17-13-;.
What are the key properties of N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?
N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole has a molecular weight of 639.73 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is sourced from PubChem (CID 178120083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).