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

C22H24F4N2O2S — CID 46848241

IUPACN-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(F)c2)CCCN(C)C1
InChIInChI=1S/C22H24F4N2O2S/c1-28-9-5-8-21(13-28,14-6-4-7-16(23)10-14)27-20(29)19-17(30-2)11-15(22(24,25)26)12-18(19)31-3/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,27,29)
InChIKeyWSDWOZPNLCJMKD-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.93
Rot. Bonds5

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

N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46848241) has the molecular formula C22H24F4N2O2S and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46848241
Molecular FormulaC22H24F4N2O2S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC NameN-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(F)c2)CCCN(C)C1
InChIInChI=1S/C22H24F4N2O2S/c1-28-9-5-8-21(13-28,14-6-4-7-16(23)10-14)27-20(29)19-17(30-2)11-15(22(24,25)26)12-18(19)31-3/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,27,29)
InChIKeyWSDWOZPNLCJMKD-UHFFFAOYSA-N
XLogP4.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46848241) is N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(F)c2)CCCN(C)C1.
What is the InChIKey of N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is WSDWOZPNLCJMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2S/c1-28-9-5-8-21(13-28,14-6-4-7-16(23)10-14)27-20(29)19-17(30-2)11-15(22(24,25)26)12-18(19)31-3/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 456.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46848241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).