N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide

C21H23F3N2OS — CID 46850260

IUPACN-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIInChI=1S/C21H23F3N2OS/c1-26-12-6-11-20(14-26,15-7-4-3-5-8-15)25-19(27)17-10-9-16(21(22,23)24)13-18(17)28-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,25,27)
InChIKeyFFFDRLLGOBXVQM-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.78
Rot. Bonds4

About N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide

N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46850260) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46850260
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC NameN-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)NC1(c2ccccc2)CCCN(C)C1
InChIInChI=1S/C21H23F3N2OS/c1-26-12-6-11-20(14-26,15-7-4-3-5-8-15)25-19(27)17-10-9-16(21(22,23)24)13-18(17)28-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,25,27)
InChIKeyFFFDRLLGOBXVQM-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46850260) is N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)ccc1C(=O)NC1(c2ccccc2)CCCN(C)C1.
What is the InChIKey of N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is FFFDRLLGOBXVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2OS/c1-26-12-6-11-20(14-26,15-7-4-3-5-8-15)25-19(27)17-10-9-16(21(22,23)24)13-18(17)28-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,25,27).
What are the key properties of N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 408.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3-phenylpiperidin-3-yl)-2-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46850260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).