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

C36H47F3N4O4S — CID 160706531

IUPAC2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine
SMILESCOc1ccc(C2(N)CCCN(C)C2)cc1.COc1ccc(C2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)cc1
InChIInChI=1S/C23H27F3N2O3S.C13H20N2O/c1-28-11-5-10-22(14-28,15-6-8-17(30-2)9-7-15)27-21(29)20-18(31-3)12-16(23(24,25)26)13-19(20)32-4;1-15-9-3-8-13(14,10-15)11-4-6-12(16-2)7-5-11/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,29);4-7H,3,8-10,14H2,1-2H3
InChIKeyRRHLETFGNXJQTF-UHFFFAOYSA-N
MW688.86 g/mol
LogP6.37
Rot. Bonds8

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

2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine (PubChem CID 160706531) has the molecular formula C36H47F3N4O4S and a molecular weight of 688.86 g/mol. Its IUPAC name is 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine.

Molecular Properties

Compound Name2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine
PubChem CID160706531
Molecular FormulaC36H47F3N4O4S
Molecular Weight688.86 g/mol
Exact Mass688.33
IUPAC Name2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine
SMILESCOc1ccc(C2(N)CCCN(C)C2)cc1.COc1ccc(C2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)cc1
InChIInChI=1S/C23H27F3N2O3S.C13H20N2O/c1-28-11-5-10-22(14-28,15-6-8-17(30-2)9-7-15)27-21(29)20-18(31-3)12-16(23(24,25)26)13-19(20)32-4;1-15-9-3-8-13(14,10-15)11-4-6-12(16-2)7-5-11/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,29);4-7H,3,8-10,14H2,1-2H3
InChIKeyRRHLETFGNXJQTF-UHFFFAOYSA-N
XLogP6.37
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine?
The IUPAC name of 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine (CID 160706531) is 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine.
What is the SMILES notation for 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine?
The canonical SMILES for 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine is COc1ccc(C2(N)CCCN(C)C2)cc1.COc1ccc(C2(NC(=O)c3c(OC)cc(C(F)(F)F)cc3SC)CCCN(C)C2)cc1.
What is the InChIKey of 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine?
The InChIKey is RRHLETFGNXJQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S.C13H20N2O/c1-28-11-5-10-22(14-28,15-6-8-17(30-2)9-7-15)27-21(29)20-18(31-3)12-16(23(24,25)26)13-19(20)32-4;1-15-9-3-8-13(14,10-15)11-4-6-12(16-2)7-5-11/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,29);4-7H,3,8-10,14H2,1-2H3.
What are the key properties of 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine?
2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine has a molecular weight of 688.86 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-(4-methoxyphenyl)-1-methylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide;3-(4-methoxyphenyl)-1-methylpiperidin-3-amine is sourced from PubChem (CID 160706531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).