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

C27H30F6N4O2S — CID 58576696

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

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione (PubChem CID 58576696) has the molecular formula C27H30F6N4O2S and a molecular weight of 588.62 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione.

Molecular Properties

• Compound Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione
• PubChem CID: 58576696
• Molecular Formula: C27H30F6N4O2S
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione
• SMILES: O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C27H30F6N4O2S/c28-26(29,30)20-3-1-18(2-4-20)19-7-12-35(13-8-19)14-11-25(40)36-15-9-21(10-16-36)34-22-5-6-24(37(38)39)23(17-22)27(31,32)33/h1-6,17,19,21,34H,7-16H2
• InChIKey: JJZCRXXEDUDYHY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 61.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	7.11
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-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione?

The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione (CID 58576696) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione.

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

The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione is O=[N+]([O-])c1ccc(NC2CCN(C(=S)CCN3CCC(c4ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione?

The InChIKey is JJZCRXXEDUDYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O2S/c28-26(29,30)20-3-1-18(2-4-20)19-7-12-35(13-8-19)14-11-25(40)36-15-9-21(10-16-36)34-22-5-6-24(37(38)39)23(17-22)27(31,32)33/h1-6,17,19,21,34H,7-16H2.

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

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione has a molecular weight of 588.62 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione is sourced from PubChem (CID 58576696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).