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

C54H62F2N6O2 — CID 137423629

IUPAC(2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(F)cc1)(c1ccccn1)[C@](c1ccc(F)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C54H62F2N6O2/c1-59(41-43-27-33-61(34-28-43)37-39-63-49-13-5-3-6-14-49)53(51-17-9-11-31-57-51,45-19-23-47(55)24-20-45)54(52-18-10-12-32-58-52,46-21-25-48(56)26-22-46)60(2)42-44-29-35-62(36-30-44)38-40-64-50-15-7-4-8-16-50/h3-26,31-32,43-44H,27-30,33-42H2,1-2H3/t53-,54?/m0/s1
InChIKeySXAYODBSCHUCQQ-AVRFZLNTSA-N
MW865.13 g/mol
LogP9.39
Rot. Bonds19

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

(2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (PubChem CID 137423629) has the molecular formula C54H62F2N6O2 and a molecular weight of 865.13 g/mol. Its IUPAC name is (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
PubChem CID137423629
Molecular FormulaC54H62F2N6O2
Molecular Weight865.13 g/mol
Exact Mass864.49
IUPAC Name(2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(F)cc1)(c1ccccn1)[C@](c1ccc(F)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C54H62F2N6O2/c1-59(41-43-27-33-61(34-28-43)37-39-63-49-13-5-3-6-14-49)53(51-17-9-11-31-57-51,45-19-23-47(55)24-20-45)54(52-18-10-12-32-58-52,46-21-25-48(56)26-22-46)60(2)42-44-29-35-62(36-30-44)38-40-64-50-15-7-4-8-16-50/h3-26,31-32,43-44H,27-30,33-42H2,1-2H3/t53-,54?/m0/s1
InChIKeySXAYODBSCHUCQQ-AVRFZLNTSA-N
XLogP9.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.13
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)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 (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The IUPAC name of (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine (CID 137423629) is (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(F)cc1)(c1ccccn1)[C@](c1ccc(F)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
The InChIKey is SXAYODBSCHUCQQ-AVRFZLNTSA-N. The full InChI is InChI=1S/C54H62F2N6O2/c1-59(41-43-27-33-61(34-28-43)37-39-63-49-13-5-3-6-14-49)53(51-17-9-11-31-57-51,45-19-23-47(55)24-20-45)54(52-18-10-12-32-58-52,46-21-25-48(56)26-22-46)60(2)42-44-29-35-62(36-30-44)38-40-64-50-15-7-4-8-16-50/h3-26,31-32,43-44H,27-30,33-42H2,1-2H3/t53-,54?/m0/s1.
What are the key properties of (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine?
(2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine has a molecular weight of 865.13 g/mol, XLogP of 9.39, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(4-fluorophenyl)-N,N'-dimethyl-N,N'-bis[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 137423629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).