N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine

C34H36F6N4O6 — CID 22485489

IUPACN,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
SMILESCOc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC(F)(F)F)c(OC)c4)nc3)cn2)cc(OC)c1OCC(F)(F)F
InChIInChI=1S/C34H36F6N4O6/c1-43(23-7-9-25(41-17-23)21-13-27(45-3)31(28(14-21)46-4)49-19-33(35,36)37)11-12-44(2)24-8-10-26(42-18-24)22-15-29(47-5)32(30(16-22)48-6)50-20-34(38,39)40/h7-10,13-18H,11-12,19-20H2,1-6H3
InChIKeyOQKXFELXGDACJC-UHFFFAOYSA-N
MW710.67 g/mol
LogP7.30
Rot. Bonds15

About N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine

N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 22485489) has the molecular formula C34H36F6N4O6 and a molecular weight of 710.67 g/mol. Its IUPAC name is N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID22485489
Molecular FormulaC34H36F6N4O6
Molecular Weight710.67 g/mol
Exact Mass710.25
IUPAC NameN,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
SMILESCOc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC(F)(F)F)c(OC)c4)nc3)cn2)cc(OC)c1OCC(F)(F)F
InChIInChI=1S/C34H36F6N4O6/c1-43(23-7-9-25(41-17-23)21-13-27(45-3)31(28(14-21)46-4)49-19-33(35,36)37)11-12-44(2)24-8-10-26(42-18-24)22-15-29(47-5)32(30(16-22)48-6)50-20-34(38,39)40/h7-10,13-18H,11-12,19-20H2,1-6H3
InChIKeyOQKXFELXGDACJC-UHFFFAOYSA-N
XLogP7.30
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine (CID 22485489) is N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine is COc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC(F)(F)F)c(OC)c4)nc3)cn2)cc(OC)c1OCC(F)(F)F.
What is the InChIKey of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is OQKXFELXGDACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O6/c1-43(23-7-9-25(41-17-23)21-13-27(45-3)31(28(14-21)46-4)49-19-33(35,36)37)11-12-44(2)24-8-10-26(42-18-24)22-15-29(47-5)32(30(16-22)48-6)50-20-34(38,39)40/h7-10,13-18H,11-12,19-20H2,1-6H3.
What are the key properties of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine?
N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 710.67 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 22485489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).