(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

C20H22F3N3OS — CID 25466419

IUPAC(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESC[C@H](Sc1nccc(C(F)(F)F)n1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22F3N3OS/c1-14(28-19-24-10-7-17(25-19)20(21,22)23)18(27)26-11-8-16(9-12-26)13-15-5-3-2-4-6-15/h2-7,10,14,16H,8-9,11-13H2,1H3/t14-/m0/s1
InChIKeyITEFPOITMGUYRJ-AWEZNQCLSA-N
MW409.48 g/mol
LogP4.46
Rot. Bonds5

About (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (PubChem CID 25466419) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
PubChem CID25466419
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESC[C@H](Sc1nccc(C(F)(F)F)n1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22F3N3OS/c1-14(28-19-24-10-7-17(25-19)20(21,22)23)18(27)26-11-8-16(9-12-26)13-15-5-3-2-4-6-15/h2-7,10,14,16H,8-9,11-13H2,1H3/t14-/m0/s1
InChIKeyITEFPOITMGUYRJ-AWEZNQCLSA-N
XLogP4.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (CID 25466419) is (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is C[C@H](Sc1nccc(C(F)(F)F)n1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The InChIKey is ITEFPOITMGUYRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-14(28-19-24-10-7-17(25-19)20(21,22)23)18(27)26-11-8-16(9-12-26)13-15-5-3-2-4-6-15/h2-7,10,14,16H,8-9,11-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one has a molecular weight of 409.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 25466419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).