2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde

C120H126F3N17O17S2 — CID 158172677

About 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde

2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 158172677) has the molecular formula C120H126F3N17O17S2 and a molecular weight of 2199.56 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158172677
• Molecular Formula: C120H126F3N17O17S2
• Molecular Weight: 2199.56 g/mol
• Exact Mass: 2197.89
• IUPAC Name: 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1.O=CC(F)(F)F.[C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1
• InChI: InChI=1S/C26H27N3O3.C24H23N3O3.C23H26N4O4S.C23H25N3O3.C22H24N4O3S.C2HF3O/c1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16;1-2-19-14-25-24(26-19)21(28)11-17-9-8-16(18-12-22(29)27-23(30)13-18)10-20(17)15-6-4-3-5-7-15;1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15;1-14-13-24-23(25-14)20(27)10-17-8-7-16(18-11-21(28)26-22(29)12-18)9-19(17)15-5-3-2-4-6-15;1-23-22-10-9-20(26-22)21(27)12-17-8-7-16(18-13-24-30(28,29)25-14-18)11-19(17)15-5-3-2-4-6-15;3-2(4,5)1-6/h1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32);1,6,8-10,14,18H,3-5,7,11-13H2,(H,25,26)(H,27,29,30);5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2;5,7-9,13,18H,2-4,6,10-12H2,1H3,(H,24,25)(H,26,28,29);5,7-8,10-11,18,24-25H,2-4,6,9,12-14H2;1H
• InChIKey: FXQKQDHQCSDAEH-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 497.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.56
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde (CID 158172677) is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde is C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCCCC2)[nH]1.O=CC(F)(F)F.[C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1.

What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is FXQKQDHQCSDAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C24H23N3O3.C23H26N4O4S.C23H25N3O3.C22H24N4O3S.C2HF3O/c1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16;1-2-19-14-25-24(26-19)21(28)11-17-9-8-16(18-12-22(29)27-23(30)13-18)10-20(17)15-6-4-3-5-7-15;1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15;1-14-13-24-23(25-14)20(27)10-17-8-7-16(18-11-21(28)26-22(29)12-18)9-19(17)15-5-3-2-4-6-15;1-23-22-10-9-20(26-22)21(27)12-17-8-7-16(18-13-24-30(28,29)25-14-18)11-19(17)15-5-3-2-4-6-15;3-2(4,5)1-6/h1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32);1,6,8-10,14,18H,3-5,7,11-13H2,(H,25,26)(H,27,29,30);5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2;5,7-9,13,18H,2-4,6,10-12H2,1H3,(H,24,25)(H,26,28,29);5,7-8,10-11,18,24-25H,2-4,6,9,12-14H2;1H.

What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde?

2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 2199.56 g/mol, XLogP of 16.85, 26 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158172677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).