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

C56H62F2N6O6 — CID 137423538

IUPAC(2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc2c(c1)OCO2)(c1ccccn1)[C@](c1ccc2c(c1)OCO2)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C56H62F2N6O6/c1-61(37-41-21-27-63(28-22-41)31-33-65-47-13-5-3-11-45(47)57)55(53-15-7-9-25-59-53,43-17-19-49-51(35-43)69-39-67-49)56(54-16-8-10-26-60-54,44-18-20-50-52(36-44)70-40-68-50)62(2)38-42-23-29-64(30-24-42)32-34-66-48-14-6-4-12-46(48)58/h3-20,25-26,35-36,41-42H,21-24,27-34,37-40H2,1-2H3/t55-,56?/m0/s1
InChIKeyNMHAKFGDXVQYHL-OWDRBVLISA-N
MW953.14 g/mol
LogP8.85
Rot. Bonds19

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

(2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423538) has the molecular formula C56H62F2N6O6 and a molecular weight of 953.14 g/mol. Its IUPAC name is (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423538
Molecular FormulaC56H62F2N6O6
Molecular Weight953.14 g/mol
Exact Mass952.47
IUPAC Name(2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc2c(c1)OCO2)(c1ccccn1)[C@](c1ccc2c(c1)OCO2)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C56H62F2N6O6/c1-61(37-41-21-27-63(28-22-41)31-33-65-47-13-5-3-11-45(47)57)55(53-15-7-9-25-59-53,43-17-19-49-51(35-43)69-39-67-49)56(54-16-8-10-26-60-54,44-18-20-50-52(36-44)70-40-68-50)62(2)38-42-23-29-64(30-24-42)32-34-66-48-14-6-4-12-46(48)58/h3-20,25-26,35-36,41-42H,21-24,27-34,37-40H2,1-2H3/t55-,56?/m0/s1
InChIKeyNMHAKFGDXVQYHL-OWDRBVLISA-N
XLogP8.85
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.14
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-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)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The IUPAC name of (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423538) is (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine is CN(CC1CCN(CCOc2ccccc2F)CC1)C(c1ccc2c(c1)OCO2)(c1ccccn1)[C@](c1ccc2c(c1)OCO2)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is NMHAKFGDXVQYHL-OWDRBVLISA-N. The full InChI is InChI=1S/C56H62F2N6O6/c1-61(37-41-21-27-63(28-22-41)31-33-65-47-13-5-3-11-45(47)57)55(53-15-7-9-25-59-53,43-17-19-49-51(35-43)69-39-67-49)56(54-16-8-10-26-60-54,44-18-20-50-52(36-44)70-40-68-50)62(2)38-42-23-29-64(30-24-42)32-34-66-48-14-6-4-12-46(48)58/h3-20,25-26,35-36,41-42H,21-24,27-34,37-40H2,1-2H3/t55-,56?/m0/s1.
What are the key properties of (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
(2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 953.14 g/mol, XLogP of 8.85, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(1,3-benzodioxol-5-yl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).