[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium

C27H35Cl3FN4O2+ — CID 123254061

IUPAC[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium
SMILES[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)C1CCC(C)(C)CC1)=C(Cl)/[N+](=N/[H])C1CCC(C)CC1
InChIInChI=1S/C27H35Cl3FN4O2/c1-16-4-6-19(7-5-16)35(33)25(30)20(14-32)26(37)34(18-8-10-27(2,3)11-9-18)15-23(36)24-21(28)12-17(31)13-22(24)29/h12-14,16,18-19,32-33H,4-11,15H2,1-3H3/q+1/b25-20?,32-14+,35-33+
InChIKeyJLDUMGWPOYJQGO-DTBZTAKPSA-N
MW572.96 g/mol
LogP7.83
Rot. Bonds8

About [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium

[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium (PubChem CID 123254061) has the molecular formula C27H35Cl3FN4O2+ and a molecular weight of 572.96 g/mol. Its IUPAC name is [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium.

Molecular Properties

Compound Name[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium
PubChem CID123254061
Molecular FormulaC27H35Cl3FN4O2+
Molecular Weight572.96 g/mol
Exact Mass571.18
IUPAC Name[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium
SMILES[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)C1CCC(C)(C)CC1)=C(Cl)/[N+](=N/[H])C1CCC(C)CC1
InChIInChI=1S/C27H35Cl3FN4O2/c1-16-4-6-19(7-5-16)35(33)25(30)20(14-32)26(37)34(18-8-10-27(2,3)11-9-18)15-23(36)24-21(28)12-17(31)13-22(24)29/h12-14,16,18-19,32-33H,4-11,15H2,1-3H3/q+1/b25-20?,32-14+,35-33+
InChIKeyJLDUMGWPOYJQGO-DTBZTAKPSA-N
XLogP7.83
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium with MolForge

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

Launch Full Analysis

Related Compounds

4-[[1-chloro-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,3-dimethylcyclobutyl)methyl]amino]-2-methanimidoyl-3-oxoprop-1-enyl]-methylamino]-1-methylcyclohexane-1-carboxylic acid
CID 123702583
(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide
CID 163508328
4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid
CID 162569888
4-[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383813
4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 123632005
1-(3-fluorophenyl)-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 60681563
3-amino-N-(4,4-dimethylcyclohexyl)-2,5-difluoro-N-methylbenzamide
CID 107121249
2-(2-chloro-4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)acetamide;ethane;fluoromethane;methylcyclohexane
CID 142021419
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
3-chloro-5-fluoro-2-hydroxy-N-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 71914679
2-(2-chloro-4-fluorophenoxy)-N-(3-methylcyclopentyl)acetamide
CID 114550159
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 114314847

Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium?
The IUPAC name of [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium (CID 123254061) is [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium.
What is the SMILES notation for [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium?
The canonical SMILES for [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium is [H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)C1CCC(C)(C)CC1)=C(Cl)/[N+](=N/[H])C1CCC(C)CC1.
What is the InChIKey of [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium?
The InChIKey is JLDUMGWPOYJQGO-DTBZTAKPSA-N. The full InChI is InChI=1S/C27H35Cl3FN4O2/c1-16-4-6-19(7-5-16)35(33)25(30)20(14-32)26(37)34(18-8-10-27(2,3)11-9-18)15-23(36)24-21(28)12-17(31)13-22(24)29/h12-14,16,18-19,32-33H,4-11,15H2,1-3H3/q+1/b25-20?,32-14+,35-33+.
What are the key properties of [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium?
[1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium has a molecular weight of 572.96 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)amino]-2-methanimidoyl-3-oxoprop-1-enyl]-imino-(4-methylcyclohexyl)azanium is sourced from PubChem (CID 123254061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).