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

C35H40F2N2O2 — CID 123283640

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

4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123283640) has the molecular formula C35H40F2N2O2 and a molecular weight of 558.71 g/mol. Its IUPAC name is 4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-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-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
• PubChem CID: 123283640
• Molecular Formula: C35H40F2N2O2
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.31
• IUPAC Name: 4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
• SMILES: Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C1CCC2C1
• InChI: InChI=1S/C35H40F2N2O2/c36-29-11-7-22(8-12-29)31(23-9-13-30(37)14-10-23)24-15-17-38(18-16-24)20-27-3-1-2-4-28(27)21-39-34(40)32-25-5-6-26(19-25)33(32)35(39)41/h7-14,25-28,40-41H,1-6,15-21H2
• InChIKey: SIKDCAFCMXAWTF-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 48.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-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-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123283640) is 4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-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-[bis(4-fluorophenyl)methylidene]piperidin-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-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C1CCC2C1.

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

The InChIKey is SIKDCAFCMXAWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N2O2/c36-29-11-7-22(8-12-29)31(23-9-13-30(37)14-10-23)24-15-17-38(18-16-24)20-27-3-1-2-4-28(27)21-39-34(40)32-25-5-6-26(19-25)33(32)35(39)41/h7-14,25-28,40-41H,1-6,15-21H2.

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

4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 558.71 g/mol, XLogP of 7.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123283640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).