(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone

C21H20F3NO2S — CID 45200802

IUPAC(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F3NO2S/c1-28-18-10-3-2-9-17(18)19(26)15-7-5-11-25(13-15)20(27)14-6-4-8-16(12-14)21(22,23)24/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3
InChIKeyZKSZURGZLUJNQS-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.16
Rot. Bonds4

About (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone

(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone (PubChem CID 45200802) has the molecular formula C21H20F3NO2S and a molecular weight of 407.46 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
PubChem CID45200802
Molecular FormulaC21H20F3NO2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
SMILESCSc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F3NO2S/c1-28-18-10-3-2-9-17(18)19(26)15-7-5-11-25(13-15)20(27)14-6-4-8-16(12-14)21(22,23)24/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3
InChIKeyZKSZURGZLUJNQS-UHFFFAOYSA-N
XLogP5.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone (CID 45200802) is (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone is CSc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone?
The InChIKey is ZKSZURGZLUJNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2S/c1-28-18-10-3-2-9-17(18)19(26)15-7-5-11-25(13-15)20(27)14-6-4-8-16(12-14)21(22,23)24/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone?
(2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone has a molecular weight of 407.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45200802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).