2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

C26H27F3N4O6 — CID 122195144

IUPAC2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3cc(C(=O)OCCN(C)C)ccc3OC)c2)cn1
InChIInChI=1S/C26H27F3N4O6/c1-33(2)11-12-38-24(34)17-6-8-21(36-3)19(14-17)31-25(35)32-20-13-16(5-9-22(20)39-26(27,28)29)18-7-10-23(37-4)30-15-18/h5-10,13-15H,11-12H2,1-4H3,(H2,31,32,35)
InChIKeyKALPMXWSLWGUIV-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.03
Rot. Bonds10

About 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (PubChem CID 122195144) has the molecular formula C26H27F3N4O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
PubChem CID122195144
Molecular FormulaC26H27F3N4O6
Molecular Weight548.52 g/mol
Exact Mass548.19
IUPAC Name2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3cc(C(=O)OCCN(C)C)ccc3OC)c2)cn1
InChIInChI=1S/C26H27F3N4O6/c1-33(2)11-12-38-24(34)17-6-8-21(36-3)19(14-17)31-25(35)32-20-13-16(5-9-22(20)39-26(27,28)29)18-7-10-23(37-4)30-15-18/h5-10,13-15H,11-12H2,1-4H3,(H2,31,32,35)
InChIKeyKALPMXWSLWGUIV-UHFFFAOYSA-N
XLogP5.03
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (CID 122195144) is 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3cc(C(=O)OCCN(C)C)ccc3OC)c2)cn1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The InChIKey is KALPMXWSLWGUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6/c1-33(2)11-12-38-24(34)17-6-8-21(36-3)19(14-17)31-25(35)32-20-13-16(5-9-22(20)39-26(27,28)29)18-7-10-23(37-4)30-15-18/h5-10,13-15H,11-12H2,1-4H3,(H2,31,32,35).
What are the key properties of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate has a molecular weight of 548.52 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 122195144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).