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

C18H18F3N3O4 — CID 120605441

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
SMILESNCc1cc(NC(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/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)
InChIKeyJHHNSMNWQDETGN-UHFFFAOYSA-N
MW397.35 g/mol
LogP1.26
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

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide (PubChem CID 120605441) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 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.

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
PubChem CID120605441
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
SMILESNCc1cc(NC(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/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)
InChIKeyJHHNSMNWQDETGN-UHFFFAOYSA-N
XLogP1.26
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide
CID 120605649
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 125120352
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-oxopiperidine-4-carboxamide
CID 120604551
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]oxolane-3-carboxamide;hydrochloride
CID 120605354
N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclopentylpropanamide;hydrochloride
CID 120604730
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945

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?
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 (CID 120605441) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide.
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?
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 is 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?
The InChIKey is JHHNSMNWQDETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/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).
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?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide has a molecular weight of 397.35 g/mol, XLogP of 1.26, 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 is sourced from PubChem (CID 120605441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).