methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate

C17H16F3NO5 — CID 166193099

IUPACmethyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)C(O)c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C17H16F3NO5/c1-9-13(16(24)25-2)7-12(26-9)8-21-15(23)14(22)10-4-3-5-11(6-10)17(18,19)20/h3-7,14,22H,8H2,1-2H3,(H,21,23)
InChIKeyPVAMLBAHCBOXIJ-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.74
Rot. Bonds5

About methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 166193099) has the molecular formula C17H16F3NO5 and a molecular weight of 371.31 g/mol. Its IUPAC name is methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID166193099
Molecular FormulaC17H16F3NO5
Molecular Weight371.31 g/mol
Exact Mass371.10
IUPAC Namemethyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)C(O)c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C17H16F3NO5/c1-9-13(16(24)25-2)7-12(26-9)8-21-15(23)14(22)10-4-3-5-11(6-10)17(18,19)20/h3-7,14,22H,8H2,1-2H3,(H,21,23)
InChIKeyPVAMLBAHCBOXIJ-UHFFFAOYSA-N
XLogP2.74
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111267460
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
CID 7967729
methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate
CID 78880347
methyl 5-[(2-aminopentanoylamino)methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293502
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 5-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81347530
methyl 5-[[[3-(2-methoxyethoxy)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 47069980
methyl 5-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293494
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
(2S)-3-methoxy-2-methyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829185
methyl 5-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81400076

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 166193099) is methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)C(O)c2cccc(C(F)(F)F)c2)oc1C.
What is the InChIKey of methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PVAMLBAHCBOXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5/c1-9-13(16(24)25-2)7-12(26-9)8-21-15(23)14(22)10-4-3-5-11(6-10)17(18,19)20/h3-7,14,22H,8H2,1-2H3,(H,21,23).
What are the key properties of methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 371.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 166193099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).