tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine

C53H66ClF3N8O4S2 — CID 170584423

About tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine

tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 170584423) has the molecular formula C53H66ClF3N8O4S2 and a molecular weight of 1035.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 170584423
• Molecular Formula: C53H66ClF3N8O4S2
• Molecular Weight: 1035.74 g/mol
• Exact Mass: 1034.43
• IUPAC Name: tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCNc2ccc(SNC=O)cc2SC(F)(F)F)CC1.Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C33H37ClN4O.C20H29F3N4O3S2/c1-23-4-9-28(19-31(23)39-29-18-25-11-13-35-32(25)36-21-29)38-16-14-37(15-17-38)22-26-10-12-33(2,3)20-30(26)24-5-7-27(34)8-6-24;1-19(2,3)30-18(29)27-11-9-26(10-12-27)8-4-7-24-16-6-5-15(32-25-14-28)13-17(16)31-20(21,22)23/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,35,36);5-6,13-14,24H,4,7-12H2,1-3H3,(H,25,28)
• InChIKey: LLQMIWPNOXRNMY-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 118.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.74
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine (CID 170584423) is tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N1CCN(CCCNc2ccc(SNC=O)cc2SC(F)(F)F)CC1.Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LLQMIWPNOXRNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O.C20H29F3N4O3S2/c1-23-4-9-28(19-31(23)39-29-18-25-11-13-35-32(25)36-21-29)38-16-14-37(15-17-38)22-26-10-12-33(2,3)20-30(26)24-5-7-27(34)8-6-24;1-19(2,3)30-18(29)27-11-9-26(10-12-27)8-4-7-24-16-6-5-15(32-25-14-28)13-17(16)31-20(21,22)23/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,35,36);5-6,13-14,24H,4,7-12H2,1-3H3,(H,25,28).

What are the key properties of tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1035.74 g/mol, XLogP of 12.51, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-formamidosulfanyl-2-(trifluoromethylsulfanyl)anilino]propyl]piperazine-1-carboxylate;5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 170584423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).