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

C18H18F3N3OS2 — CID 1152280

IUPAC(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCSCC1
InChIInChI=1S/C18H18F3N3OS2/c1-12(16(25)24-7-9-26-10-8-24)27-17-22-14(13-5-3-2-4-6-13)11-15(23-17)18(19,20)21/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1
InChIKeyQZZIPWGEYWEHNP-GFCCVEGCSA-N
MW413.49 g/mol
LogP4.22
Rot. Bonds4

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

(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 1152280) has the molecular formula C18H18F3N3OS2 and a molecular weight of 413.49 g/mol. Its IUPAC name is (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
PubChem CID1152280
Molecular FormulaC18H18F3N3OS2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCSCC1
InChIInChI=1S/C18H18F3N3OS2/c1-12(16(25)24-7-9-26-10-8-24)27-17-22-14(13-5-3-2-4-6-13)11-15(23-17)18(19,20)21/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1
InChIKeyQZZIPWGEYWEHNP-GFCCVEGCSA-N
XLogP4.22
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 7029126
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 40591496
1-(3-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145718
(2R)-1-[(2R)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152164
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152165
1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145646
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 1152237
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152130
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 98123422

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one (CID 1152280) is (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one is C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCSCC1.
What is the InChIKey of (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is QZZIPWGEYWEHNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F3N3OS2/c1-12(16(25)24-7-9-26-10-8-24)27-17-22-14(13-5-3-2-4-6-13)11-15(23-17)18(19,20)21/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one?
(2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 413.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 1152280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).