1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione

C33H35F6N5O3S — CID 89025292

About 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione (PubChem CID 89025292) has the molecular formula C33H35F6N5O3S and a molecular weight of 695.73 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione.

Molecular Properties

• Compound Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione
• PubChem CID: 89025292
• Molecular Formula: C33H35F6N5O3S
• Molecular Weight: 695.73 g/mol
• Exact Mass: 695.24
• IUPAC Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione
• SMILES: O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C33H35F6N5O3S/c34-32(35,36)24-3-1-23(2-4-24)22-47-28-8-6-27(7-9-28)42-19-17-41(18-20-42)14-13-31(48)43-15-11-25(12-16-43)40-26-5-10-30(44(45)46)29(21-26)33(37,38)39/h1-10,21,25,40H,11-20,22H2
• InChIKey: HZXKYVXXNPIFHE-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 74.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.73
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione?

The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione (CID 89025292) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione.

What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione?

The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione is O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione?

The InChIKey is HZXKYVXXNPIFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N5O3S/c34-32(35,36)24-3-1-23(2-4-24)22-47-28-8-6-27(7-9-28)42-19-17-41(18-20-42)14-13-31(48)43-15-11-25(12-16-43)40-26-5-10-30(44(45)46)29(21-26)33(37,38)39/h1-10,21,25,40H,11-20,22H2.

What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione?

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione has a molecular weight of 695.73 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propane-1-thione is sourced from PubChem (CID 89025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).