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

C27H32F3N3O4S — CID 58118406

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

1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (PubChem CID 58118406) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

Molecular Properties

• Compound Name: 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
• PubChem CID: 58118406
• Molecular Formula: C27H32F3N3O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
• SMILES: COc1ccc(C2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C27H32F3N3O4S/c1-36-22-7-2-18(3-8-22)19-12-14-32(15-13-19)26(38)17-37-23-9-4-20(5-10-23)31-21-6-11-25(33(34)35)24(16-21)27(28,29)30/h2-3,6-8,11,16,19-20,23,31H,4-5,9-10,12-15,17H2,1H3
• InChIKey: UJFWPYNLJYHANR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 76.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (CID 58118406) is 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

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

The canonical SMILES for 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is COc1ccc(C2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.

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

The InChIKey is UJFWPYNLJYHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-36-22-7-2-18(3-8-22)19-12-14-32(15-13-19)26(38)17-37-23-9-4-20(5-10-23)31-21-6-11-25(33(34)35)24(16-21)27(28,29)30/h2-3,6-8,11,16,19-20,23,31H,4-5,9-10,12-15,17H2,1H3.

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

1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione has a molecular weight of 551.63 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is sourced from PubChem (CID 58118406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).