dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate

C31H32F3N3O6 — CID 46102694

IUPACdimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCN(CCOC(c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C31H32F3N3O6/c1-41-28(38)23-17-24(29(39)42-2)20-26(19-23)35-30(40)37-13-11-36(12-14-37)15-16-43-27(21-7-4-3-5-8-21)22-9-6-10-25(18-22)31(32,33)34/h3-10,17-20,27H,11-16H2,1-2H3,(H,35,40)
InChIKeyIQWIVJOUYBYPOX-UHFFFAOYSA-N
MW599.61 g/mol
LogP5.23
Rot. Bonds9

About dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46102694) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID46102694
Molecular FormulaC31H32F3N3O6
Molecular Weight599.61 g/mol
Exact Mass599.22
IUPAC Namedimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCN(CCOC(c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C31H32F3N3O6/c1-41-28(38)23-17-24(29(39)42-2)20-26(19-23)35-30(40)37-13-11-36(12-14-37)15-16-43-27(21-7-4-3-5-8-21)22-9-6-10-25(18-22)31(32,33)34/h3-10,17-20,27H,11-16H2,1-2H3,(H,35,40)
InChIKeyIQWIVJOUYBYPOX-UHFFFAOYSA-N
XLogP5.23
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate (CID 46102694) is dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)N2CCN(CCOC(c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IQWIVJOUYBYPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O6/c1-41-28(38)23-17-24(29(39)42-2)20-26(19-23)35-30(40)37-13-11-36(12-14-37)15-16-43-27(21-7-4-3-5-8-21)22-9-6-10-25(18-22)31(32,33)34/h3-10,17-20,27H,11-16H2,1-2H3,(H,35,40).
What are the key properties of dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 599.61 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).