2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine

C36H41F9N4O4S — CID 159269342

IUPAC2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine
SMILESCN1CCCC(N)(c2cccc(OC(F)(F)F)c2)C1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(OC(F)(F)F)c2)CCCN(C)C1
InChIInChI=1S/C23H24F6N2O3S.C13H17F3N2O/c1-31-9-5-8-21(13-31,14-6-4-7-16(10-14)34-23(27,28)29)30-20(32)19-17(33-2)11-15(22(24,25)26)12-18(19)35-3;1-18-7-3-6-12(17,9-18)10-4-2-5-11(8-10)19-13(14,15)16/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,30,32);2,4-5,8H,3,6-7,9,17H2,1H3
InChIKeyKXMTZEXFQBPXRR-UHFFFAOYSA-N
MW796.80 g/mol
LogP8.15
Rot. Bonds8

About 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine

2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine (PubChem CID 159269342) has the molecular formula C36H41F9N4O4S and a molecular weight of 796.80 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine.

Molecular Properties

Compound Name2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine
PubChem CID159269342
Molecular FormulaC36H41F9N4O4S
Molecular Weight796.80 g/mol
Exact Mass796.27
IUPAC Name2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine
SMILESCN1CCCC(N)(c2cccc(OC(F)(F)F)c2)C1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(OC(F)(F)F)c2)CCCN(C)C1
InChIInChI=1S/C23H24F6N2O3S.C13H17F3N2O/c1-31-9-5-8-21(13-31,14-6-4-7-16(10-14)34-23(27,28)29)30-20(32)19-17(33-2)11-15(22(24,25)26)12-18(19)35-3;1-18-7-3-6-12(17,9-18)10-4-2-5-11(8-10)19-13(14,15)16/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,30,32);2,4-5,8H,3,6-7,9,17H2,1H3
InChIKeyKXMTZEXFQBPXRR-UHFFFAOYSA-N
XLogP8.15
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.80
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine?
The IUPAC name of 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine (CID 159269342) is 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine.
What is the SMILES notation for 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine?
The canonical SMILES for 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine is CN1CCCC(N)(c2cccc(OC(F)(F)F)c2)C1.COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(OC(F)(F)F)c2)CCCN(C)C1.
What is the InChIKey of 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine?
The InChIKey is KXMTZEXFQBPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O3S.C13H17F3N2O/c1-31-9-5-8-21(13-31,14-6-4-7-16(10-14)34-23(27,28)29)30-20(32)19-17(33-2)11-15(22(24,25)26)12-18(19)35-3;1-18-7-3-6-12(17,9-18)10-4-2-5-11(8-10)19-13(14,15)16/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,30,32);2,4-5,8H,3,6-7,9,17H2,1H3.
What are the key properties of 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine?
2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine has a molecular weight of 796.80 g/mol, XLogP of 8.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methylsulfanyl-N-[1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]-4-(trifluoromethyl)benzamide;1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-3-amine is sourced from PubChem (CID 159269342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).