(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine

C52H56Cl2F2N6O2 — CID 137423627

About (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine

(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423627) has the molecular formula C52H56Cl2F2N6O2 and a molecular weight of 905.96 g/mol. Its IUPAC name is (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
• PubChem CID: 137423627
• Molecular Formula: C52H56Cl2F2N6O2
• Molecular Weight: 905.96 g/mol
• Exact Mass: 904.38
• IUPAC Name: (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
• SMILES: Fc1ccc(OCCN2CCC(CNC(c3ccc(Cl)cc3)(c3ccccn3)[C@](NCC3CCN(CCOc4ccc(F)cc4)CC3)(c3ccc(Cl)cc3)c3ccccn3)CC2)cc1
• InChI: InChI=1S/C52H56Cl2F2N6O2/c53-43-11-7-41(8-12-43)51(49-5-1-3-27-57-49,59-37-39-23-29-61(30-24-39)33-35-63-47-19-15-45(55)16-20-47)52(50-6-2-4-28-58-50,42-9-13-44(54)14-10-42)60-38-40-25-31-62(32-26-40)34-36-64-48-21-17-46(56)18-22-48/h1-22,27-28,39-40,59-60H,23-26,29-38H2/t51-,52?/m0/s1
• InChIKey: HTHIHKMSTNOFIC-QTWMKJDISA-N
• XLogP: 10.01
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.96
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?

The IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423627) is (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine.

What is the SMILES notation for (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?

The canonical SMILES for (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is Fc1ccc(OCCN2CCC(CNC(c3ccc(Cl)cc3)(c3ccccn3)[C@](NCC3CCN(CCOc4ccc(F)cc4)CC3)(c3ccc(Cl)cc3)c3ccccn3)CC2)cc1.

What is the InChIKey of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?

The InChIKey is HTHIHKMSTNOFIC-QTWMKJDISA-N. The full InChI is InChI=1S/C52H56Cl2F2N6O2/c53-43-11-7-41(8-12-43)51(49-5-1-3-27-57-49,59-37-39-23-29-61(30-24-39)33-35-63-47-19-15-45(55)16-20-47)52(50-6-2-4-28-58-50,42-9-13-44(54)14-10-42)60-38-40-25-31-62(32-26-40)34-36-64-48-21-17-46(56)18-22-48/h1-22,27-28,39-40,59-60H,23-26,29-38H2/t51-,52?/m0/s1.

What are the key properties of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?

(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 905.96 g/mol, XLogP of 10.01, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).