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

C20H18F3N3O2S — CID 649170

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)17-13-15(16-7-4-11-28-16)25-19(26-17)29-12-9-18(27)24-10-8-14-5-2-1-3-6-14/h1-7,11,13H,8-10,12H2,(H,24,27)
InChIKeyRBCIHHYHCNCLDD-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.60
Rot. Bonds8

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

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide (PubChem CID 649170) 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-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide
PubChem CID649170
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)17-13-15(16-7-4-11-28-16)25-19(26-17)29-12-9-18(27)24-10-8-14-5-2-1-3-6-14/h1-7,11,13H,8-10,12H2,(H,24,27)
InChIKeyRBCIHHYHCNCLDD-UHFFFAOYSA-N
XLogP4.60
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.60
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-(2-phenylethyl)propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide (CID 649170) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide is O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide?
The InChIKey is RBCIHHYHCNCLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)17-13-15(16-7-4-11-28-16)25-19(26-17)29-12-9-18(27)24-10-8-14-5-2-1-3-6-14/h1-7,11,13H,8-10,12H2,(H,24,27).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)propanamide has a molecular weight of 421.44 g/mol, XLogP of 4.60, 8 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-(2-phenylethyl)propanamide is sourced from PubChem (CID 649170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).