thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone

C14H17F3N4OS — CID 95175540

IUPACthiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1c1nccc(C(F)(F)F)n1)N1CCSCC1
InChIInChI=1S/C14H17F3N4OS/c15-14(16,17)11-3-4-18-13(19-11)21-5-1-2-10(21)12(22)20-6-8-23-9-7-20/h3-4,10H,1-2,5-9H2/t10-/m0/s1
InChIKeyOTIKEUJUWOACPM-JTQLQIEISA-N
MW346.38 g/mol
LogP2.04
Rot. Bonds2

About thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone

thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone (PubChem CID 95175540) has the molecular formula C14H17F3N4OS and a molecular weight of 346.38 g/mol. Its IUPAC name is thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Namethiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
PubChem CID95175540
Molecular FormulaC14H17F3N4OS
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Namethiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1c1nccc(C(F)(F)F)n1)N1CCSCC1
InChIInChI=1S/C14H17F3N4OS/c15-14(16,17)11-3-4-18-13(19-11)21-5-1-2-10(21)12(22)20-6-8-23-9-7-20/h3-4,10H,1-2,5-9H2/t10-/m0/s1
InChIKeyOTIKEUJUWOACPM-JTQLQIEISA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone (CID 95175540) is thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1c1nccc(C(F)(F)F)n1)N1CCSCC1.
What is the InChIKey of thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
The InChIKey is OTIKEUJUWOACPM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N4OS/c15-14(16,17)11-3-4-18-13(19-11)21-5-1-2-10(21)12(22)20-6-8-23-9-7-20/h3-4,10H,1-2,5-9H2/t10-/m0/s1.
What are the key properties of thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone?
thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone has a molecular weight of 346.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-yl-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 95175540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).