2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one

C19H20F3N3OS — CID 3145649

IUPAC2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCCC1
InChIInChI=1S/C19H20F3N3OS/c1-13(17(26)25-10-6-3-7-11-25)27-18-23-15(14-8-4-2-5-9-14)12-16(24-18)19(20,21)22/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyJJWFFRWHTYYLAQ-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.66
Rot. Bonds4

About 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one (PubChem CID 3145649) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one
PubChem CID3145649
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCCC1
InChIInChI=1S/C19H20F3N3OS/c1-13(17(26)25-10-6-3-7-11-25)27-18-23-15(14-8-4-2-5-9-14)12-16(24-18)19(20,21)22/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyJJWFFRWHTYYLAQ-UHFFFAOYSA-N
XLogP4.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one (CID 3145649) is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCCC1.
What is the InChIKey of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is JJWFFRWHTYYLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-13(17(26)25-10-6-3-7-11-25)27-18-23-15(14-8-4-2-5-9-14)12-16(24-18)19(20,21)22/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3.
What are the key properties of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one?
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 395.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3145649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).