(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine

C52H54Cl2F4N6O2 — CID 137423662

IUPAC(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESFc1ccc(F)c(OCCN2CCC(CNC(c3ccc(Cl)cc3)(c3ccccn3)[C@](NCC3CCN(CCOc4cc(F)ccc4F)CC3)(c3ccc(Cl)cc3)c3ccccn3)CC2)c1
InChIInChI=1S/C52H54Cl2F4N6O2/c53-41-11-7-39(8-12-41)51(49-5-1-3-23-59-49,61-35-37-19-25-63(26-20-37)29-31-65-47-33-43(55)15-17-45(47)57)52(50-6-2-4-24-60-50,40-9-13-42(54)14-10-40)62-36-38-21-27-64(28-22-38)30-32-66-48-34-44(56)16-18-46(48)58/h1-18,23-24,33-34,37-38,61-62H,19-22,25-32,35-36H2/t51-,52?/m0/s1
InChIKeyICQVYAGIYBSSIJ-QTWMKJDISA-N
MW941.94 g/mol
LogP10.29
Rot. Bonds19

About (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine

(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423662) has the molecular formula C52H54Cl2F4N6O2 and a molecular weight of 941.94 g/mol. Its IUPAC name is (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)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-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423662
Molecular FormulaC52H54Cl2F4N6O2
Molecular Weight941.94 g/mol
Exact Mass940.36
IUPAC Name(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESFc1ccc(F)c(OCCN2CCC(CNC(c3ccc(Cl)cc3)(c3ccccn3)[C@](NCC3CCN(CCOc4cc(F)ccc4F)CC3)(c3ccc(Cl)cc3)c3ccccn3)CC2)c1
InChIInChI=1S/C52H54Cl2F4N6O2/c53-41-11-7-39(8-12-41)51(49-5-1-3-23-59-49,61-35-37-19-25-63(26-20-37)29-31-65-47-33-43(55)15-17-45(47)57)52(50-6-2-4-24-60-50,40-9-13-42(54)14-10-40)62-36-38-21-27-64(28-22-38)30-32-66-48-34-44(56)16-18-46(48)58/h1-18,23-24,33-34,37-38,61-62H,19-22,25-32,35-36H2/t51-,52?/m0/s1
InChIKeyICQVYAGIYBSSIJ-QTWMKJDISA-N
XLogP10.29
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.94
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)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-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423662) is (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)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-(2,5-difluorophenoxy)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-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is Fc1ccc(F)c(OCCN2CCC(CNC(c3ccc(Cl)cc3)(c3ccccn3)[C@](NCC3CCN(CCOc4cc(F)ccc4F)CC3)(c3ccc(Cl)cc3)c3ccccn3)CC2)c1.
What is the InChIKey of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is ICQVYAGIYBSSIJ-QTWMKJDISA-N. The full InChI is InChI=1S/C52H54Cl2F4N6O2/c53-41-11-7-39(8-12-41)51(49-5-1-3-23-59-49,61-35-37-19-25-63(26-20-37)29-31-65-47-33-43(55)15-17-45(47)57)52(50-6-2-4-24-60-50,40-9-13-42(54)14-10-40)62-36-38-21-27-64(28-22-38)30-32-66-48-34-44(56)16-18-46(48)58/h1-18,23-24,33-34,37-38,61-62H,19-22,25-32,35-36H2/t51-,52?/m0/s1.
What are the key properties of (2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 941.94 g/mol, XLogP of 10.29, 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-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).