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

C54H62F2N6O4 — CID 137423621

IUPAC(2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCOc1cccc(C(NCC2CCN(CCOc3ccccc3F)CC2)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3F)CC2)(c2cccc(OC)c2)c2ccccn2)c1
InChIInChI=1S/C54H62F2N6O4/c1-63-45-15-11-13-43(37-45)53(51-21-7-9-27-57-51,59-39-41-23-29-61(30-24-41)33-35-65-49-19-5-3-17-47(49)55)54(52-22-8-10-28-58-52,44-14-12-16-46(38-44)64-2)60-40-42-25-31-62(32-26-42)34-36-66-50-20-6-4-18-48(50)56/h3-22,27-28,37-38,41-42,59-60H,23-26,29-36,39-40H2,1-2H3/t53-,54?/m0/s1
InChIKeyHSUGGOZRKRJGID-AVRFZLNTSA-N
MW897.12 g/mol
LogP8.72
Rot. Bonds21

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

(2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423621) has the molecular formula C54H62F2N6O4 and a molecular weight of 897.12 g/mol. Its IUPAC name is (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423621
Molecular FormulaC54H62F2N6O4
Molecular Weight897.12 g/mol
Exact Mass896.48
IUPAC Name(2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCOc1cccc(C(NCC2CCN(CCOc3ccccc3F)CC2)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3F)CC2)(c2cccc(OC)c2)c2ccccn2)c1
InChIInChI=1S/C54H62F2N6O4/c1-63-45-15-11-13-43(37-45)53(51-21-7-9-27-57-51,59-39-41-23-29-61(30-24-41)33-35-65-49-19-5-3-17-47(49)55)54(52-22-8-10-28-58-52,44-14-12-16-46(38-44)64-2)60-40-42-25-31-62(32-26-42)34-36-66-50-20-6-4-18-48(50)56/h3-22,27-28,37-38,41-42,59-60H,23-26,29-36,39-40H2,1-2H3/t53-,54?/m0/s1
InChIKeyHSUGGOZRKRJGID-AVRFZLNTSA-N
XLogP8.72
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine with MolForge

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 44529281
4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride
CID 44533998
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
CID 10324551
N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine
CID 121413416
US9802918, Example 77
CID 124089475
US9802918, Example 78
CID 124089509
1-[[4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine
CID 127024906
N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
CID 13469343
N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 137423664
1,2-Ethanediamine, N,N-bis(1-methylethyl)-N'-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-,hydrochloride, hydrate (2:6:1)
CID 24837894
1,2-Ethanediamine, N'-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-N,N-dimethyl-, hydrochloride, hydrate (2:6:1)
CID 24837897
4-[[4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]morpholine
CID 127024905

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine?
The IUPAC name of (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423621) is (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine is COc1cccc(C(NCC2CCN(CCOc3ccccc3F)CC2)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3F)CC2)(c2cccc(OC)c2)c2ccccn2)c1.
What is the InChIKey of (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is HSUGGOZRKRJGID-AVRFZLNTSA-N. The full InChI is InChI=1S/C54H62F2N6O4/c1-63-45-15-11-13-43(37-45)53(51-21-7-9-27-57-51,59-39-41-23-29-61(30-24-41)33-35-65-49-19-5-3-17-47(49)55)54(52-22-8-10-28-58-52,44-14-12-16-46(38-44)64-2)60-40-42-25-31-62(32-26-42)34-36-66-50-20-6-4-18-48(50)56/h3-22,27-28,37-38,41-42,59-60H,23-26,29-36,39-40H2,1-2H3/t53-,54?/m0/s1.
What are the key properties of (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine?
(2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 897.12 g/mol, XLogP of 8.72, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).