(4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone

C28H27F2N2OS+ — CID 143075704

About (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone (PubChem CID 143075704) has the molecular formula C28H27F2N2OS+ and a molecular weight of 477.60 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone
• PubChem CID: 143075704
• Molecular Formula: C28H27F2N2OS+
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.18
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone
• SMILES: C/C=S(\c1ccc(C(=O)N2CCC(F)(F)CC2)cc1)[NH+]1C=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H26F2N2OS/c1-2-34(23-14-12-22(13-15-23)27(33)31-18-16-28(29,30)17-19-31)32-20-25(21-8-4-3-5-9-21)24-10-6-7-11-26(24)32/h2-15,20H,16-19H2,1H3/p+1
• InChIKey: GGTDBJATCSZPJZ-UHFFFAOYSA-O
• XLogP: 5.54
• TPSA: 24.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone (CID 143075704) is (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone is C/C=S(\c1ccc(C(=O)N2CCC(F)(F)CC2)cc1)[NH+]1C=C(c2ccccc2)c2ccccc21.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone?

The InChIKey is GGTDBJATCSZPJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26F2N2OS/c1-2-34(23-14-12-22(13-15-23)27(33)31-18-16-28(29,30)17-19-31)32-20-25(21-8-4-3-5-9-21)24-10-6-7-11-26(24)32/h2-15,20H,16-19H2,1H3/p+1.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone?

(4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone has a molecular weight of 477.60 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[4-[(E)-ethylidene-(3-phenyl-1H-indol-1-ium-1-yl)-λ4-sulfanyl]phenyl]methanone is sourced from PubChem (CID 143075704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).