N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C20H18F3N3O3S — CID 653926

IUPACN-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-28-14-6-4-13(5-7-14)16-11-17(20(21,22)23)26-19(25-16)30-10-8-18(27)24-12-15-3-2-9-29-15/h2-7,9,11H,8,10,12H2,1H3,(H,24,27)
InChIKeyYPQXOBXOYSDUMF-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.56
Rot. Bonds8

About N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 653926) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID653926
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-28-14-6-4-13(5-7-14)16-11-17(20(21,22)23)26-19(25-16)30-10-8-18(27)24-12-15-3-2-9-29-15/h2-7,9,11H,8,10,12H2,1H3,(H,24,27)
InChIKeyYPQXOBXOYSDUMF-UHFFFAOYSA-N
XLogP4.56
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 653926) is N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is YPQXOBXOYSDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-28-14-6-4-13(5-7-14)16-11-17(20(21,22)23)26-19(25-16)30-10-8-18(27)24-12-15-3-2-9-29-15/h2-7,9,11H,8,10,12H2,1H3,(H,24,27).
What are the key properties of N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 437.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 653926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).