(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine

C56H60Cl2F6N6O2 — CID 137423670

IUPAC(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(Cl)cc1)(c1ccccn1)[C@](c1ccc(Cl)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C56H60Cl2F6N6O2/c1-67(39-41-25-31-69(32-26-41)35-37-71-49-21-13-45(14-22-49)55(59,60)61)53(51-7-3-5-29-65-51,43-9-17-47(57)18-10-43)54(52-8-4-6-30-66-52,44-11-19-48(58)20-12-44)68(2)40-42-27-33-70(34-28-42)36-38-72-50-23-15-46(16-24-50)56(62,63)64/h3-24,29-30,41-42H,25-28,31-40H2,1-2H3/t53-,54?/m0/s1
InChIKeyCJRURWHNEFPQET-AVRFZLNTSA-N
MW1034.03 g/mol
LogP12.45
Rot. Bonds19

About (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine

(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine (PubChem CID 137423670) has the molecular formula C56H60Cl2F6N6O2 and a molecular weight of 1034.03 g/mol. Its IUPAC name is (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
PubChem CID137423670
Molecular FormulaC56H60Cl2F6N6O2
Molecular Weight1034.03 g/mol
Exact Mass1032.41
IUPAC Name(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILESCN(CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(Cl)cc1)(c1ccccn1)[C@](c1ccc(Cl)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C56H60Cl2F6N6O2/c1-67(39-41-25-31-69(32-26-41)35-37-71-49-21-13-45(14-22-49)55(59,60)61)53(51-7-3-5-29-65-51,43-9-17-47(57)18-10-43)54(52-8-4-6-30-66-52,44-11-19-48(58)20-12-44)68(2)40-42-27-33-70(34-28-42)36-38-72-50-23-15-46(16-24-50)56(62,63)64/h3-24,29-30,41-42H,25-28,31-40H2,1-2H3/t53-,54?/m0/s1
InChIKeyCJRURWHNEFPQET-AVRFZLNTSA-N
XLogP12.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.03
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine (CID 137423670) is (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine is CN(CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(Cl)cc1)(c1ccccn1)[C@](c1ccc(Cl)cc1)(c1ccccn1)N(C)CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is CJRURWHNEFPQET-AVRFZLNTSA-N. The full InChI is InChI=1S/C56H60Cl2F6N6O2/c1-67(39-41-25-31-69(32-26-41)35-37-71-49-21-13-45(14-22-49)55(59,60)61)53(51-7-3-5-29-65-51,43-9-17-47(57)18-10-43)54(52-8-4-6-30-66-52,44-11-19-48(58)20-12-44)68(2)40-42-27-33-70(34-28-42)36-38-72-50-23-15-46(16-24-50)56(62,63)64/h3-24,29-30,41-42H,25-28,31-40H2,1-2H3/t53-,54?/m0/s1.
What are the key properties of (2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1034.03 g/mol, XLogP of 12.45, 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-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 137423670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).