methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate

C38H41F3N2O5 — CID 59265035

IUPACmethyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(CCc1nc(C)ccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H41F3N2O5/c1-4-47-36(44)7-5-6-23-43(25-28-9-15-32(16-10-28)37(45)46-3)24-22-34-35(21-8-27(2)42-34)48-26-29-11-13-30(14-12-29)31-17-19-33(20-18-31)38(39,40)41/h8-21H,4-7,22-26H2,1-3H3
InChIKeyLMYGCLJMZNGQNC-UHFFFAOYSA-N
MW662.75 g/mol
LogP8.22
Rot. Bonds16

About methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate

methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate (PubChem CID 59265035) has the molecular formula C38H41F3N2O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate
PubChem CID59265035
Molecular FormulaC38H41F3N2O5
Molecular Weight662.75 g/mol
Exact Mass662.30
IUPAC Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(CCc1nc(C)ccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H41F3N2O5/c1-4-47-36(44)7-5-6-23-43(25-28-9-15-32(16-10-28)37(45)46-3)24-22-34-35(21-8-27(2)42-34)48-26-29-11-13-30(14-12-29)31-17-19-33(20-18-31)38(39,40)41/h8-21H,4-7,22-26H2,1-3H3
InChIKeyLMYGCLJMZNGQNC-UHFFFAOYSA-N
XLogP8.22
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]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 methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate (CID 59265035) is methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate is CCOC(=O)CCCCN(CCc1nc(C)ccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate?
The InChIKey is LMYGCLJMZNGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N2O5/c1-4-47-36(44)7-5-6-23-43(25-28-9-15-32(16-10-28)37(45)46-3)24-22-34-35(21-8-27(2)42-34)48-26-29-11-13-30(14-12-29)31-17-19-33(20-18-31)38(39,40)41/h8-21H,4-7,22-26H2,1-3H3.
What are the key properties of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate?
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate has a molecular weight of 662.75 g/mol, XLogP of 8.22, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[6-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-pyridinyl]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 59265035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).