[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium

C26H33Cl2F4N4O2S+ — CID 123400757

IUPAC[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium
SMILES[H]/N=C/C(C(=O)N(CCSC(C)(C)C)CC(=O)c1c(Cl)cc(F)cc1Cl)=C(/[N+](=N/[H])C1CCC(C)CC1)C(F)(F)F
InChIInChI=1S/C26H33Cl2F4N4O2S/c1-15-5-7-17(8-6-15)36(34)23(26(30,31)32)18(13-33)24(38)35(9-10-39-25(2,3)4)14-21(37)22-19(27)11-16(29)12-20(22)28/h11-13,15,17,33-34H,5-10,14H2,1-4H3/q+1/b23-18?,33-13+,36-34+
InChIKeyPJUSAEFYULFQLT-KSUGIUFASA-N
MW612.54 g/mol
LogP7.76
Rot. Bonds10

About [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium

[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium (PubChem CID 123400757) has the molecular formula C26H33Cl2F4N4O2S+ and a molecular weight of 612.54 g/mol. Its IUPAC name is [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium.

Molecular Properties

Compound Name[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium
PubChem CID123400757
Molecular FormulaC26H33Cl2F4N4O2S+
Molecular Weight612.54 g/mol
Exact Mass611.16
IUPAC Name[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium
SMILES[H]/N=C/C(C(=O)N(CCSC(C)(C)C)CC(=O)c1c(Cl)cc(F)cc1Cl)=C(/[N+](=N/[H])C1CCC(C)CC1)C(F)(F)F
InChIInChI=1S/C26H33Cl2F4N4O2S/c1-15-5-7-17(8-6-15)36(34)23(26(30,31)32)18(13-33)24(38)35(9-10-39-25(2,3)4)14-21(37)22-19(27)11-16(29)12-20(22)28/h11-13,15,17,33-34H,5-10,14H2,1-4H3/q+1/b23-18?,33-13+,36-34+
InChIKeyPJUSAEFYULFQLT-KSUGIUFASA-N
XLogP7.76
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[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
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
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
N-(2-tert-butylsulfanylethyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283577
1-(3-fluorophenyl)-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 60681563
2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide
CID 162596269
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
2-chloro-1-(2-chloro-4-fluoro-6-methylphenyl)ethanone
CID 130951493
1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]ethanone
CID 119016761
tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate
CID 165438368
2-[cyclopropyl(propyl)amino]-1-(2,6-difluorophenyl)ethanone
CID 43795478
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methylpiperidine-1-carboxamide
CID 112976964

Frequently Asked Questions

What is the IUPAC name of [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium?
The IUPAC name of [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium (CID 123400757) is [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium.
What is the SMILES notation for [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium?
The canonical SMILES for [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium is [H]/N=C/C(C(=O)N(CCSC(C)(C)C)CC(=O)c1c(Cl)cc(F)cc1Cl)=C(/[N+](=N/[H])C1CCC(C)CC1)C(F)(F)F.
What is the InChIKey of [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium?
The InChIKey is PJUSAEFYULFQLT-KSUGIUFASA-N. The full InChI is InChI=1S/C26H33Cl2F4N4O2S/c1-15-5-7-17(8-6-15)36(34)23(26(30,31)32)18(13-33)24(38)35(9-10-39-25(2,3)4)14-21(37)22-19(27)11-16(29)12-20(22)28/h11-13,15,17,33-34H,5-10,14H2,1-4H3/q+1/b23-18?,33-13+,36-34+.
What are the key properties of [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium?
[4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium has a molecular weight of 612.54 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-tert-butylsulfanylethyl-[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobut-2-en-2-yl]-imino-(4-methylcyclohexyl)azanium is sourced from PubChem (CID 123400757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).