methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate

C28H27F3N2O4 — CID 118968688

IUPACmethyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(-c3cc(C)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C28H27F3N2O4/c1-19-15-23(17-24(16-19)28(29,30)31)21-7-9-25(10-8-21)33(27(35)32-11-13-37-14-12-32)18-20-3-5-22(6-4-20)26(34)36-2/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyKNMUWCYFHFAZHX-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.93
Rot. Bonds5

About methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate

methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate (PubChem CID 118968688) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
PubChem CID118968688
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Namemethyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(-c3cc(C)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C28H27F3N2O4/c1-19-15-23(17-24(16-19)28(29,30)31)21-7-9-25(10-8-21)33(27(35)32-11-13-37-14-12-32)18-20-3-5-22(6-4-20)26(34)36-2/h3-10,15-17H,11-14,18H2,1-2H3
InChIKeyKNMUWCYFHFAZHX-UHFFFAOYSA-N
XLogP5.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate (CID 118968688) is methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(-c3cc(C)cc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The InChIKey is KNMUWCYFHFAZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-19-15-23(17-24(16-19)28(29,30)31)21-7-9-25(10-8-21)33(27(35)32-11-13-37-14-12-32)18-20-3-5-22(6-4-20)26(34)36-2/h3-10,15-17H,11-14,18H2,1-2H3.
What are the key properties of methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate has a molecular weight of 512.53 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-methyl-5-(trifluoromethyl)phenyl]-N-(morpholine-4-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 118968688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).