4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C28H37FN2O2S — CID 123955943

About 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123955943) has the molecular formula C28H37FN2O2S and a molecular weight of 484.68 g/mol. Its IUPAC name is 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

• Compound Name: 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
• PubChem CID: 123955943
• Molecular Formula: C28H37FN2O2S
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.26
• IUPAC Name: 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
• SMILES: Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(Sc3ccc(F)cc3)CC1)C1CCC2C1
• InChI: InChI=1S/C28H37FN2O2S/c29-22-7-9-23(10-8-22)34-24-11-13-30(14-12-24)16-20-3-1-2-4-21(20)17-31-27(32)25-18-5-6-19(15-18)26(25)28(31)33/h7-10,18-21,24,32-33H,1-6,11-17H2
• InChIKey: IFGWCGNJZOLDSH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 48.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

The IUPAC name of 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123955943) is 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

What is the SMILES notation for 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

The canonical SMILES for 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(Sc3ccc(F)cc3)CC1)C1CCC2C1.

What is the InChIKey of 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

The InChIKey is IFGWCGNJZOLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O2S/c29-22-7-9-23(10-8-22)34-24-11-13-30(14-12-24)16-20-3-1-2-4-21(20)17-31-27(32)25-18-5-6-19(15-18)26(25)28(31)33/h7-10,18-21,24,32-33H,1-6,11-17H2.

What are the key properties of 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?

4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 484.68 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123955943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).