3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide

C20H18F3N3O2S — CID 3148114

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C20H18F3N3O2S/c1-13(14-6-3-2-4-7-14)24-18(27)9-11-29-19-25-15(16-8-5-10-28-16)12-17(26-19)20(21,22)23/h2-8,10,12-13H,9,11H2,1H3,(H,24,27)
InChIKeyCQMNUARFKAHIIN-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.11
Rot. Bonds7

About 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide (PubChem CID 3148114) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
PubChem CID3148114
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C20H18F3N3O2S/c1-13(14-6-3-2-4-7-14)24-18(27)9-11-29-19-25-15(16-8-5-10-28-16)12-17(26-19)20(21,22)23/h2-8,10,12-13H,9,11H2,1H3,(H,24,27)
InChIKeyCQMNUARFKAHIIN-UHFFFAOYSA-N
XLogP5.11
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide (CID 3148114) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide is CC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
The InChIKey is CQMNUARFKAHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-13(14-6-3-2-4-7-14)24-18(27)9-11-29-19-25-15(16-8-5-10-28-16)12-17(26-19)20(21,22)23/h2-8,10,12-13H,9,11H2,1H3,(H,24,27).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide has a molecular weight of 421.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 3148114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).