1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione

C26H29ClF3N3O3S — CID 58118198

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (PubChem CID 58118198) has the molecular formula C26H29ClF3N3O3S and a molecular weight of 556.05 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
• PubChem CID: 58118198
• Molecular Formula: C26H29ClF3N3O3S
• Molecular Weight: 556.05 g/mol
• Exact Mass: 555.16
• IUPAC Name: 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
• SMILES: O=[N+]([O-])c1ccc(NC2CCC(OCC(=S)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C26H29ClF3N3O3S/c27-19-3-1-17(2-4-19)18-11-13-32(14-12-18)25(37)16-36-22-8-5-20(6-9-22)31-21-7-10-24(33(34)35)23(15-21)26(28,29)30/h1-4,7,10,15,18,20,22,31H,5-6,8-9,11-14,16H2
• InChIKey: PSIBZLYIHRMTOW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 67.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.05
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?

The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (CID 58118198) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?

The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is O=[N+]([O-])c1ccc(NC2CCC(OCC(=S)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?

The InChIKey is PSIBZLYIHRMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3S/c27-19-3-1-17(2-4-19)18-11-13-32(14-12-18)25(37)16-36-22-8-5-20(6-9-22)31-21-7-10-24(33(34)35)23(15-21)26(28,29)30/h1-4,7,10,15,18,20,22,31H,5-6,8-9,11-14,16H2.

What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione has a molecular weight of 556.05 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is sourced from PubChem (CID 58118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).