[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine

C22H30ClF3N3O3+ — CID 165399103

IUPAC[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
SMILESC/[N+](C=O)=C(/C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.C1CC1.CN(C)C
InChIInChI=1S/C16H15ClF3N2O3.C3H9N.C3H6/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22;1-4(2)3;1-2-3-1/h4-5,8-9H,2-3,6-7H2,1H3;1-3H3;1-3H2/q+1;;/b21-12-;;
InChIKeyLVLKCRFOFCYTLX-LAAUYLTFSA-N
MW476.95 g/mol
LogP3.77
Rot. Bonds5

About [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine

[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine (PubChem CID 165399103) has the molecular formula C22H30ClF3N3O3+ and a molecular weight of 476.95 g/mol. Its IUPAC name is [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine.

Molecular Properties

Compound Name[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
PubChem CID165399103
Molecular FormulaC22H30ClF3N3O3+
Molecular Weight476.95 g/mol
Exact Mass476.19
IUPAC Name[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
SMILESC/[N+](C=O)=C(/C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.C1CC1.CN(C)C
InChIInChI=1S/C16H15ClF3N2O3.C3H9N.C3H6/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22;1-4(2)3;1-2-3-1/h4-5,8-9H,2-3,6-7H2,1H3;1-3H3;1-3H2/q+1;;/b21-12-;;
InChIKeyLVLKCRFOFCYTLX-LAAUYLTFSA-N
XLogP3.77
TPSA60.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
CID 156822926
CID 156822926
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione;cyclopropane
CID 165399084
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea;cyclopropane;formic acid
CID 165399088
(E)-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1-[[2,2-dimethylpropanoyl(methyl)amino]methyl-methylamino]-1,5-dioxopentan-2-ylidene]-formyl-sulfanylazanium
CID 165399090
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazol-1-yl]methyl 4-methylpiperazine-1-carboxylate;cyclopropane
CID 165399108
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formylimino-N-[2-(2-methoxyethoxy)ethyl]-N-methyl-5-oxopentanamide;cyclopropane
CID 165399136
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide;methoxymethyl(methyl)azanide;tungsten
CID 165399149
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]formamide
CID 156823102
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-3-(2-methoxyethoxymethyl)-1-methylimidazol-1-ium-2,4-dione
CID 165399085
(3Z)-3-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-1-(2-methoxyethoxymethyl)-1-methylurea
CID 165399089

Frequently Asked Questions

What is the IUPAC name of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine?
The IUPAC name of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine (CID 165399103) is [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine.
What is the SMILES notation for [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine?
The canonical SMILES for [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine is C/[N+](C=O)=C(/C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.C1CC1.CN(C)C.
What is the InChIKey of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine?
The InChIKey is LVLKCRFOFCYTLX-LAAUYLTFSA-N. The full InChI is InChI=1S/C16H15ClF3N2O3.C3H9N.C3H6/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22;1-4(2)3;1-2-3-1/h4-5,8-9H,2-3,6-7H2,1H3;1-3H3;1-3H2/q+1;;/b21-12-;;.
What are the key properties of [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine?
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine has a molecular weight of 476.95 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine is sourced from PubChem (CID 165399103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).