5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid

C17H16F3NO4 — CID 119246079

IUPAC5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C17H16F3NO4/c1-10(8-11-2-4-12(5-3-11)17(18,19)20)15(22)21-9-13-6-7-14(25-13)16(23)24/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyXZZCKJYJJOORET-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.49
Rot. Bonds6

About 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119246079) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119246079
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C17H16F3NO4/c1-10(8-11-2-4-12(5-3-11)17(18,19)20)15(22)21-9-13-6-7-14(25-13)16(23)24/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyXZZCKJYJJOORET-UHFFFAOYSA-N
XLogP3.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
N-(3-hydroxy-4-methylpentyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111461371
3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid
CID 155956636
N-(2-amino-2-phenylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119527909
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 120943626
5-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245822
N-[2-(4-acetamidophenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 167926376
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
(2R)-N-[[(4R)-2,5-dioxoimidazolidin-4-yl]methyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 130342962
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
CID 141007959
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid (CID 119246079) is 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid is CC(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is XZZCKJYJJOORET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-10(8-11-2-4-12(5-3-11)17(18,19)20)15(22)21-9-13-6-7-14(25-13)16(23)24/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).