(2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine

C54H58F2N6O6 — CID 137423638

IUPAC(2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESFc1ccccc1OCCN1CCC(CNC(c2ccc3c(c2)OCO3)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3F)CC2)(c2ccc3c(c2)OCO3)c2ccccn2)CC1
InChIInChI=1S/C54H58F2N6O6/c55-43-9-1-3-11-45(43)63-31-29-61-25-19-39(20-26-61)35-59-53(51-13-5-7-23-57-51,41-15-17-47-49(33-41)67-37-65-47)54(52-14-6-8-24-58-52,42-16-18-48-50(34-42)68-38-66-48)60-36-40-21-27-62(28-22-40)30-32-64-46-12-4-2-10-44(46)56/h1-18,23-24,33-34,39-40,59-60H,19-22,25-32,35-38H2/t53-,54?/m0/s1
InChIKeyJJDGEMVNPHQCQJ-AVRFZLNTSA-N
MW925.09 g/mol
LogP8.16
Rot. Bonds19

About (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine

(2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423638) has the molecular formula C54H58F2N6O6 and a molecular weight of 925.09 g/mol. Its IUPAC name is (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423638
Molecular FormulaC54H58F2N6O6
Molecular Weight925.09 g/mol
Exact Mass924.44
IUPAC Name(2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESFc1ccccc1OCCN1CCC(CNC(c2ccc3c(c2)OCO3)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3F)CC2)(c2ccc3c(c2)OCO3)c2ccccn2)CC1
InChIInChI=1S/C54H58F2N6O6/c55-43-9-1-3-11-45(43)63-31-29-61-25-19-39(20-26-61)35-59-53(51-13-5-7-23-57-51,41-15-17-47-49(33-41)67-37-65-47)54(52-14-6-8-24-58-52,42-16-18-48-50(34-42)68-38-66-48)60-36-40-21-27-62(28-22-40)30-32-64-46-12-4-2-10-44(46)56/h1-18,23-24,33-34,39-40,59-60H,19-22,25-32,35-38H2/t53-,54?/m0/s1
InChIKeyJJDGEMVNPHQCQJ-AVRFZLNTSA-N
XLogP8.16
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.09
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)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(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The IUPAC name of (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423638) is (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is Fc1ccccc1OCCN1CCC(CNC(c2ccc3c(c2)OCO3)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3F)CC2)(c2ccc3c(c2)OCO3)c2ccccn2)CC1.
What is the InChIKey of (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is JJDGEMVNPHQCQJ-AVRFZLNTSA-N. The full InChI is InChI=1S/C54H58F2N6O6/c55-43-9-1-3-11-45(43)63-31-29-61-25-19-39(20-26-61)35-59-53(51-13-5-7-23-57-51,41-15-17-47-49(33-41)67-37-65-47)54(52-14-6-8-24-58-52,42-16-18-48-50(34-42)68-38-66-48)60-36-40-21-27-62(28-22-40)30-32-64-46-12-4-2-10-44(46)56/h1-18,23-24,33-34,39-40,59-60H,19-22,25-32,35-38H2/t53-,54?/m0/s1.
What are the key properties of (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
(2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 925.09 g/mol, XLogP of 8.16, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).