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

C18H15F3N4O2S — CID 3148115

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccncc1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)15-10-13(14-2-1-8-27-14)24-17(25-15)28-9-5-16(26)23-11-12-3-6-22-7-4-12/h1-4,6-8,10H,5,9,11H2,(H,23,26)
InChIKeyUTXIWYDVUGYALP-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.95
Rot. Bonds7

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

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 3148115) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
PubChem CID3148115
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccncc1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)15-10-13(14-2-1-8-27-14)24-17(25-15)28-9-5-16(26)23-11-12-3-6-22-7-4-12/h1-4,6-8,10H,5,9,11H2,(H,23,26)
InChIKeyUTXIWYDVUGYALP-UHFFFAOYSA-N
XLogP3.95
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide (CID 3148115) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide is O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccncc1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is UTXIWYDVUGYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)15-10-13(14-2-1-8-27-14)24-17(25-15)28-9-5-16(26)23-11-12-3-6-22-7-4-12/h1-4,6-8,10H,5,9,11H2,(H,23,26).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 408.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 3148115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).