[(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite

C28H34ClFN2O3S — CID 155263162

About [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite

[(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite (PubChem CID 155263162) has the molecular formula C28H34ClFN2O3S and a molecular weight of 533.11 g/mol. Its IUPAC name is [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite.

Molecular Properties

• Compound Name: [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite
• PubChem CID: 155263162
• Molecular Formula: C28H34ClFN2O3S
• Molecular Weight: 533.11 g/mol
• Exact Mass: 532.20
• IUPAC Name: [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite
• SMILES: CCc1cccc([C@](O)(SF)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)c4)CC3)CC2)c1
• InChI: InChI=1S/C28H34ClFN2O3S/c1-2-20-4-3-5-24(17-20)28(35,36-30)27(34)32-14-10-22(11-15-32)16-21-8-12-31(13-9-21)25-7-6-23(19-33)26(29)18-25/h3-7,17-19,21-22,35H,2,8-16H2,1H3/t28-/m0/s1
• InChIKey: KWXVGPLNPFGKLR-NDEPHWFRSA-N
• XLogP: 6.02
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.11
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite?

The IUPAC name of [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite (CID 155263162) is [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite.

What is the SMILES notation for [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite?

The canonical SMILES for [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite is CCc1cccc([C@](O)(SF)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)c4)CC3)CC2)c1.

What is the InChIKey of [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite?

The InChIKey is KWXVGPLNPFGKLR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34ClFN2O3S/c1-2-20-4-3-5-24(17-20)28(35,36-30)27(34)32-14-10-22(11-15-32)16-21-8-12-31(13-9-21)25-7-6-23(19-33)26(29)18-25/h3-7,17-19,21-22,35H,2,8-16H2,1H3/t28-/m0/s1.

What are the key properties of [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite?

[(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite has a molecular weight of 533.11 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-[[1-(3-chloro-4-formylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]-1-(3-ethylphenyl)-1-hydroxy-2-oxoethyl] thiohypofluorite is sourced from PubChem (CID 155263162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).