2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid

C18H18F3NO4 — CID 119226364

IUPAC2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)Cc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C18H18F3NO4/c1-10(6-12-4-3-5-13(7-12)18(19,20)21)16(23)22-9-14-8-15(17(24)25)11(2)26-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQOTRWYBLIUMFOF-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119226364) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119226364
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)Cc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C18H18F3NO4/c1-10(6-12-4-3-5-13(7-12)18(19,20)21)16(23)22-9-14-8-15(17(24)25)11(2)26-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQOTRWYBLIUMFOF-UHFFFAOYSA-N
XLogP3.80
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid (CID 119226364) is 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)C(C)Cc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is QOTRWYBLIUMFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-10(6-12-4-3-5-13(7-12)18(19,20)21)16(23)22-9-14-8-15(17(24)25)11(2)26-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).