2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

C21H17F4N3OS — CID 3144676

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C21H17F4N3OS/c22-16-8-6-15(7-9-16)17-12-18(21(23,24)25)28-20(27-17)30-13-19(29)26-11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,26,29)
InChIKeyVPPCEWSAKMBYIQ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.75
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 3144676) has the molecular formula C21H17F4N3OS and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID3144676
Molecular FormulaC21H17F4N3OS
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIInChI=1S/C21H17F4N3OS/c22-16-8-6-15(7-9-16)17-12-18(21(23,24)25)28-20(27-17)30-13-19(29)26-11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,26,29)
InChIKeyVPPCEWSAKMBYIQ-UHFFFAOYSA-N
XLogP4.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 3144676) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCc1ccccc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is VPPCEWSAKMBYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3OS/c22-16-8-6-15(7-9-16)17-12-18(21(23,24)25)28-20(27-17)30-13-19(29)26-11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,26,29).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 435.45 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3144676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).