methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate

C18H19F3N2O4 — CID 78828854

IUPACmethyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)CC(=O)Nc2ccc(C(F)(F)F)cc2)oc1C
InChIInChI=1S/C18H19F3N2O4/c1-11-15(17(25)26-3)8-14(27-11)9-23(2)10-16(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,24)
InChIKeyPUQJCRYUJZODJG-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate (PubChem CID 78828854) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate
PubChem CID78828854
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)CC(=O)Nc2ccc(C(F)(F)F)cc2)oc1C
InChIInChI=1S/C18H19F3N2O4/c1-11-15(17(25)26-3)8-14(27-11)9-23(2)10-16(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,24)
InChIKeyPUQJCRYUJZODJG-UHFFFAOYSA-N
XLogP3.46
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate (CID 78828854) is methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CN(C)CC(=O)Nc2ccc(C(F)(F)F)cc2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate?
The InChIKey is PUQJCRYUJZODJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-11-15(17(25)26-3)8-14(27-11)9-23(2)10-16(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-8H,9-10H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 78828854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).