1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane

C29H39F6N5S — CID 144994284

About 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane

1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane (PubChem CID 144994284) has the molecular formula C29H39F6N5S and a molecular weight of 603.72 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
• PubChem CID: 144994284
• Molecular Formula: C29H39F6N5S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
• SMILES: CC.Nc1ccc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C27H33F6N5S.C2H6/c28-26(29,30)19-3-6-22(7-4-19)37-16-14-36(15-17-37)11-1-2-25(39)38-12-9-20(10-13-38)35-21-5-8-24(34)23(18-21)27(31,32)33;1-2/h3-8,18,20,35H,1-2,9-17,34H2;1-2H3
• InChIKey: WDLZQLCTPYIVQF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 47.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane?

The IUPAC name of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane (CID 144994284) is 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane.

What is the SMILES notation for 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane?

The canonical SMILES for 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane is CC.Nc1ccc(NC2CCN(C(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane?

The InChIKey is WDLZQLCTPYIVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N5S.C2H6/c28-26(29,30)19-3-6-22(7-4-19)37-16-14-36(15-17-37)11-1-2-25(39)38-12-9-20(10-13-38)35-21-5-8-24(34)23(18-21)27(31,32)33;1-2/h3-8,18,20,35H,1-2,9-17,34H2;1-2H3.

What are the key properties of 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane?

1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane has a molecular weight of 603.72 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane is sourced from PubChem (CID 144994284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).