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

C56H66F2N6O4 — CID 137423595

IUPAC(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCOc1cccc(C(c2ccccn2)(N(C)CC2CCN(CCOc3ccccc3F)CC2)[C@](c2cccc(OC)c2)(c2ccccn2)N(C)CC2CCN(CCOc3ccccc3F)CC2)c1
InChIInChI=1S/C56H66F2N6O4/c1-61(41-43-25-31-63(32-26-43)35-37-67-51-21-7-5-19-49(51)57)55(53-23-9-11-29-59-53,45-15-13-17-47(39-45)65-3)56(54-24-10-12-30-60-54,46-16-14-18-48(40-46)66-4)62(2)42-44-27-33-64(34-28-44)36-38-68-52-22-8-6-20-50(52)58/h5-24,29-30,39-40,43-44H,25-28,31-38,41-42H2,1-4H3/t55-,56?/m0/s1
InChIKeyPWIJZBFYFCYFDE-OWDRBVLISA-N
MW925.18 g/mol
LogP9.40
Rot. Bonds21

About (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423595) has the molecular formula C56H66F2N6O4 and a molecular weight of 925.18 g/mol. Its IUPAC name is (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423595
Molecular FormulaC56H66F2N6O4
Molecular Weight925.18 g/mol
Exact Mass924.51
IUPAC Name(2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCOc1cccc(C(c2ccccn2)(N(C)CC2CCN(CCOc3ccccc3F)CC2)[C@](c2cccc(OC)c2)(c2ccccn2)N(C)CC2CCN(CCOc3ccccc3F)CC2)c1
InChIInChI=1S/C56H66F2N6O4/c1-61(41-43-25-31-63(32-26-43)35-37-67-51-21-7-5-19-49(51)57)55(53-23-9-11-29-59-53,45-15-13-17-47(39-45)65-3)56(54-24-10-12-30-60-54,46-16-14-18-48(40-46)66-4)62(2)42-44-27-33-64(34-28-44)36-38-68-52-22-8-6-20-50(52)58/h5-24,29-30,39-40,43-44H,25-28,31-38,41-42H2,1-4H3/t55-,56?/m0/s1
InChIKeyPWIJZBFYFCYFDE-OWDRBVLISA-N
XLogP9.40
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.18
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-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(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423595) is (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-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(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine is COc1cccc(C(c2ccccn2)(N(C)CC2CCN(CCOc3ccccc3F)CC2)[C@](c2cccc(OC)c2)(c2ccccn2)N(C)CC2CCN(CCOc3ccccc3F)CC2)c1.
What is the InChIKey of (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is PWIJZBFYFCYFDE-OWDRBVLISA-N. The full InChI is InChI=1S/C56H66F2N6O4/c1-61(41-43-25-31-63(32-26-43)35-37-67-51-21-7-5-19-49(51)57)55(53-23-9-11-29-59-53,45-15-13-17-47(39-45)65-3)56(54-24-10-12-30-60-54,46-16-14-18-48(40-46)66-4)62(2)42-44-27-33-64(34-28-44)36-38-68-52-22-8-6-20-50(52)58/h5-24,29-30,39-40,43-44H,25-28,31-38,41-42H2,1-4H3/t55-,56?/m0/s1.
What are the key properties of (2S)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-bis(3-methoxyphenyl)-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(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 925.18 g/mol, XLogP of 9.40, 21 rotatable bonds, 0 hydrogen bond donors, and 10 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(3-methoxyphenyl)-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).