3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C21H20F3N5O2S — CID 2964177

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)17-14-15(16-4-3-12-31-16)26-20(27-17)32-13-6-19(30)29-10-8-28(9-11-29)18-5-1-2-7-25-18/h1-5,7,12,14H,6,8-11,13H2
InChIKeyZKQOZTBWXJHDGE-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 2964177) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID2964177
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)17-14-15(16-4-3-12-31-16)26-20(27-17)32-13-6-19(30)29-10-8-28(9-11-29)18-5-1-2-7-25-18/h1-5,7,12,14H,6,8-11,13H2
InChIKeyZKQOZTBWXJHDGE-UHFFFAOYSA-N
XLogP3.98
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 2964177) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZKQOZTBWXJHDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)17-14-15(16-4-3-12-31-16)26-20(27-17)32-13-6-19(30)29-10-8-28(9-11-29)18-5-1-2-7-25-18/h1-5,7,12,14H,6,8-11,13H2.
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 463.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2964177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).