ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate

C29H36F3N5S — CID 123291680

About ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate

ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate (PubChem CID 123291680) has the molecular formula C29H36F3N5S and a molecular weight of 543.70 g/mol. Its IUPAC name is ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate.

Molecular Properties

• Compound Name: ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate
• PubChem CID: 123291680
• Molecular Formula: C29H36F3N5S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.26
• IUPAC Name: ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate
• SMILES: C=CS/C(C)=N/C(=C)c1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)c1
• InChI: InChI=1S/C29H36F3N5S/c1-4-38-21(3)34-20(2)22-15-16-33-28(18-22)36-27-10-6-5-9-26(27)35-24-8-7-17-37(19-24)25-13-11-23(12-14-25)29(30,31)32/h4,11-16,18,24,26-27,35H,1-2,5-10,17,19H2,3H3,(H,33,36)/b34-21+
• InChIKey: PPJTWOZRUCYREA-KEIPNQJHSA-N
• XLogP: 7.35
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate?

The IUPAC name of ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate (CID 123291680) is ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate.

What is the SMILES notation for ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate?

The canonical SMILES for ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate is C=CS/C(C)=N/C(=C)c1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C(F)(F)F)cc3)C2)c1.

What is the InChIKey of ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate?

The InChIKey is PPJTWOZRUCYREA-KEIPNQJHSA-N. The full InChI is InChI=1S/C29H36F3N5S/c1-4-38-21(3)34-20(2)22-15-16-33-28(18-22)36-27-10-6-5-9-26(27)35-24-8-7-17-37(19-24)25-13-11-23(12-14-25)29(30,31)32/h4,11-16,18,24,26-27,35H,1-2,5-10,17,19H2,3H3,(H,33,36)/b34-21+.

What are the key properties of ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate?

ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate has a molecular weight of 543.70 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate is sourced from PubChem (CID 123291680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).