[amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium

C18H22F3N4O2+ — CID 162549961

IUPAC[amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium
SMILESC/[NH+]=C(\N)NC(=O)CCC1c2ccc(C(F)(F)F)cc2C(=O)N1CC1CC1
InChIInChI=1S/C18H21F3N4O2/c1-23-17(22)24-15(26)7-6-14-12-5-4-11(18(19,20)21)8-13(12)16(27)25(14)9-10-2-3-10/h4-5,8,10,14H,2-3,6-7,9H2,1H3,(H3,22,23,24,26)/p+1
InChIKeyMXLLPCQJXKYGDY-UHFFFAOYSA-O
MW383.39 g/mol
LogP0.53
Rot. Bonds5

About [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium

[amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium (PubChem CID 162549961) has the molecular formula C18H22F3N4O2+ and a molecular weight of 383.39 g/mol. Its IUPAC name is [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium.

Molecular Properties

Compound Name[amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium
PubChem CID162549961
Molecular FormulaC18H22F3N4O2+
Molecular Weight383.39 g/mol
Exact Mass383.17
IUPAC Name[amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium
SMILESC/[NH+]=C(\N)NC(=O)CCC1c2ccc(C(F)(F)F)cc2C(=O)N1CC1CC1
InChIInChI=1S/C18H21F3N4O2/c1-23-17(22)24-15(26)7-6-14-12-5-4-11(18(19,20)21)8-13(12)16(27)25(14)9-10-2-3-10/h4-5,8,10,14H,2-3,6-7,9H2,1H3,(H3,22,23,24,26)/p+1
InChIKeyMXLLPCQJXKYGDY-UHFFFAOYSA-O
XLogP0.53
TPSA89.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium?
The IUPAC name of [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium (CID 162549961) is [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium.
What is the SMILES notation for [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium?
The canonical SMILES for [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium is C/[NH+]=C(\N)NC(=O)CCC1c2ccc(C(F)(F)F)cc2C(=O)N1CC1CC1.
What is the InChIKey of [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium?
The InChIKey is MXLLPCQJXKYGDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21F3N4O2/c1-23-17(22)24-15(26)7-6-14-12-5-4-11(18(19,20)21)8-13(12)16(27)25(14)9-10-2-3-10/h4-5,8,10,14H,2-3,6-7,9H2,1H3,(H3,22,23,24,26)/p+1.
What are the key properties of [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium?
[amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium has a molecular weight of 383.39 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]propanoylamino]methylidene]-methylazanium is sourced from PubChem (CID 162549961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).