N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C22H24ClF3N2O2S — CID 46850262

IUPACN-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(Cl)cc2)CCCN(C)C1
InChIInChI=1S/C22H24ClF3N2O2S/c1-28-10-4-9-21(13-28,14-5-7-16(23)8-6-14)27-20(29)19-17(30-2)11-15(22(24,25)26)12-18(19)31-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,27,29)
InChIKeyXPSDBMWKCVHNDS-UHFFFAOYSA-N
MW472.96 g/mol
LogP5.44
Rot. Bonds5

About N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46850262) has the molecular formula C22H24ClF3N2O2S and a molecular weight of 472.96 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46850262
Molecular FormulaC22H24ClF3N2O2S
Molecular Weight472.96 g/mol
Exact Mass472.12
IUPAC NameN-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(Cl)cc2)CCCN(C)C1
InChIInChI=1S/C22H24ClF3N2O2S/c1-28-10-4-9-21(13-28,14-5-7-16(23)8-6-14)27-20(29)19-17(30-2)11-15(22(24,25)26)12-18(19)31-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,27,29)
InChIKeyXPSDBMWKCVHNDS-UHFFFAOYSA-N
XLogP5.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46850262) is N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(Cl)cc2)CCCN(C)C1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is XPSDBMWKCVHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2S/c1-28-10-4-9-21(13-28,14-5-7-16(23)8-6-14)27-20(29)19-17(30-2)11-15(22(24,25)26)12-18(19)31-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 472.96 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46850262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).