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

C21H20F3N3O3S — CID 653761

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-29-15-6-4-14(5-7-15)8-10-25-19(28)9-12-31-20-26-16(17-3-2-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,(H,25,28)
InChIKeyLTVYERIRJIZPAP-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.61
Rot. Bonds9

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

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 653761) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID653761
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-29-15-6-4-14(5-7-15)8-10-25-19(28)9-12-31-20-26-16(17-3-2-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,(H,25,28)
InChIKeyLTVYERIRJIZPAP-UHFFFAOYSA-N
XLogP4.61
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.61
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-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 653761) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is LTVYERIRJIZPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-29-15-6-4-14(5-7-15)8-10-25-19(28)9-12-31-20-26-16(17-3-2-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,(H,25,28).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 451.47 g/mol, XLogP of 4.61, 9 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-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 653761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).