5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H17F3N2O5 — CID 120523050

IUPAC5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O5/c1-9-15(17(26)27)7-14(28-9)8-23(3)16(25)11-4-12(18(19,20)21)6-13(5-11)22-10(2)24/h4-7H,8H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyCKUHWYLAHVKNBH-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.54
Rot. Bonds5

About 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120523050) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120523050
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O5/c1-9-15(17(26)27)7-14(28-9)8-23(3)16(25)11-4-12(18(19,20)21)6-13(5-11)22-10(2)24/h4-7H,8H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyCKUHWYLAHVKNBH-UHFFFAOYSA-N
XLogP3.54
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
2-methyl-5-[[methyl-[3-[4-(trifluoromethyl)phenyl]butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222812
5-[[[3-(methanesulfonamido)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429210
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222476
5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222065
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522880
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 120523050) is 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CC(=O)Nc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CKUHWYLAHVKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-9-15(17(26)27)7-14(28-9)8-23(3)16(25)11-4-12(18(19,20)21)6-13(5-11)22-10(2)24/h4-7H,8H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120523050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).