N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride

C18H19ClF3N3O4 — CID 120605440

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4.ClH/c19-18(20,21)9-3-8(6-22)4-10(5-9)23-13(25)7-24-16(26)14-11-1-2-12(28-11)15(14)17(24)27;/h3-5,11-12,14-15H,1-2,6-7,22H2,(H,23,25);1H
InChIKeyMOLQIKMYGGBPFY-UHFFFAOYSA-N
MW433.81 g/mol
LogP1.69
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride (PubChem CID 120605440) has the molecular formula C18H19ClF3N3O4 and a molecular weight of 433.81 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
PubChem CID120605440
Molecular FormulaC18H19ClF3N3O4
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4.ClH/c19-18(20,21)9-3-8(6-22)4-10(5-9)23-13(25)7-24-16(26)14-11-1-2-12(28-11)15(14)17(24)27;/h3-5,11-12,14-15H,1-2,6-7,22H2,(H,23,25);1H
InChIKeyMOLQIKMYGGBPFY-UHFFFAOYSA-N
XLogP1.69
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride (CID 120605440) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride is Cl.NCc1cc(NC(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
The InChIKey is MOLQIKMYGGBPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4.ClH/c19-18(20,21)9-3-8(6-22)4-10(5-9)23-13(25)7-24-16(26)14-11-1-2-12(28-11)15(14)17(24)27;/h3-5,11-12,14-15H,1-2,6-7,22H2,(H,23,25);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride has a molecular weight of 433.81 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 120605440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).