2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C23H27F3N2O2S — CID 59438454

IUPAC2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(C)cc2)CCCN(C)C1
InChIInChI=1S/C23H27F3N2O2S/c1-15-6-8-16(9-7-15)22(10-5-11-28(2)14-22)27-21(29)20-18(30-3)12-17(23(24,25)26)13-19(20)31-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,29)
InChIKeyKPUKJKPVTUFOIZ-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.10
Rot. Bonds5

About 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide

2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 59438454) has the molecular formula C23H27F3N2O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID59438454
Molecular FormulaC23H27F3N2O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(C)cc2)CCCN(C)C1
InChIInChI=1S/C23H27F3N2O2S/c1-15-6-8-16(9-7-15)22(10-5-11-28(2)14-22)27-21(29)20-18(30-3)12-17(23(24,25)26)13-19(20)31-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,29)
InChIKeyKPUKJKPVTUFOIZ-UHFFFAOYSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 59438454) is 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(C)cc2)CCCN(C)C1.
What is the InChIKey of 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is KPUKJKPVTUFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2S/c1-15-6-8-16(9-7-15)22(10-5-11-28(2)14-22)27-21(29)20-18(30-3)12-17(23(24,25)26)13-19(20)31-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,29).
What are the key properties of 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 452.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-methyl-3-(4-methylphenyl)piperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 59438454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).