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

C16H15F4N3OS — CID 3144685

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F4N3OS/c1-2-7-21-14(24)9-25-15-22-12(8-13(23-15)16(18,19)20)10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,21,24)
InChIKeyHVGVKWPORBCSIQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.92
Rot. Bonds6

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

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide (PubChem CID 3144685) has the molecular formula C16H15F4N3OS and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
PubChem CID3144685
Molecular FormulaC16H15F4N3OS
Molecular Weight373.38 g/mol
Exact Mass373.09
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F4N3OS/c1-2-7-21-14(24)9-25-15-22-12(8-13(23-15)16(18,19)20)10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,21,24)
InChIKeyHVGVKWPORBCSIQ-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.92
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-propylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide (CID 3144685) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The InChIKey is HVGVKWPORBCSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3OS/c1-2-7-21-14(24)9-25-15-22-12(8-13(23-15)16(18,19)20)10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,21,24).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide has a molecular weight of 373.38 g/mol, XLogP of 3.92, 6 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-propylacetamide is sourced from PubChem (CID 3144685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).