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

C54H60F4N6O2 — CID 137423743

IUPAC(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc(F)cc1)(c1ccccn1)[C@](c1ccc(F)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C54H60F4N6O2/c1-61(39-41-25-31-63(32-26-41)35-37-65-49-13-5-3-11-47(49)57)53(51-15-7-9-29-59-51,43-17-21-45(55)22-18-43)54(52-16-8-10-30-60-52,44-19-23-46(56)24-20-44)62(2)40-42-27-33-64(34-28-42)36-38-66-50-14-6-4-12-48(50)58/h3-24,29-30,41-42H,25-28,31-40H2,1-2H3/t53-,54?/m0/s1
InChIKeyAFYMICZZOIYZMG-AVRFZLNTSA-N
MW901.11 g/mol
LogP9.67
Rot. Bonds19

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

(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423743) has the molecular formula C54H60F4N6O2 and a molecular weight of 901.11 g/mol. Its IUPAC name is (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423743
Molecular FormulaC54H60F4N6O2
Molecular Weight901.11 g/mol
Exact Mass900.47
IUPAC Name(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc(F)cc1)(c1ccccn1)[C@](c1ccc(F)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C54H60F4N6O2/c1-61(39-41-25-31-63(32-26-41)35-37-65-49-13-5-3-11-47(49)57)53(51-15-7-9-29-59-51,43-17-21-45(55)22-18-43)54(52-16-8-10-30-60-52,44-19-23-46(56)24-20-44)62(2)40-42-27-33-64(34-28-42)36-38-66-50-14-6-4-12-48(50)58/h3-24,29-30,41-42H,25-28,31-40H2,1-2H3/t53-,54?/m0/s1
InChIKeyAFYMICZZOIYZMG-AVRFZLNTSA-N
XLogP9.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.11
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The IUPAC name of (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423743) is (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine is CN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc(F)cc1)(c1ccccn1)[C@](c1ccc(F)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is AFYMICZZOIYZMG-AVRFZLNTSA-N. The full InChI is InChI=1S/C54H60F4N6O2/c1-61(39-41-25-31-63(32-26-41)35-37-65-49-13-5-3-11-47(49)57)53(51-15-7-9-29-59-51,43-17-21-45(55)22-18-43)54(52-16-8-10-30-60-52,44-19-23-46(56)24-20-44)62(2)40-42-27-33-64(34-28-42)36-38-66-50-14-6-4-12-48(50)58/h3-24,29-30,41-42H,25-28,31-40H2,1-2H3/t53-,54?/m0/s1.
What are the key properties of (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 901.11 g/mol, XLogP of 9.67, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).