N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

C21H18F3N3O3S — CID 3148149

IUPACN-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCC(=O)c1cccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13(28)14-5-2-6-15(11-14)25-19(29)8-4-10-31-20-26-16(17-7-3-9-30-17)12-18(27-20)21(22,23)24/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,25,29)
InChIKeyHPUMYSGFRNJSJU-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.47
Rot. Bonds8

About N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 3148149) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
PubChem CID3148149
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCC(=O)c1cccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13(28)14-5-2-6-15(11-14)25-19(29)8-4-10-31-20-26-16(17-7-3-9-30-17)12-18(27-20)21(22,23)24/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,25,29)
InChIKeyHPUMYSGFRNJSJU-UHFFFAOYSA-N
XLogP5.47
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (CID 3148149) is N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is CC(=O)c1cccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is HPUMYSGFRNJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13(28)14-5-2-6-15(11-14)25-19(29)8-4-10-31-20-26-16(17-7-3-9-30-17)12-18(27-20)21(22,23)24/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,25,29).
What are the key properties of N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 449.45 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 3148149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).