4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid

C22H26F3NO4S — CID 158613641

IUPAC4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Sc2ccc(OC)cc2C2CCNCC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25NO2S.C2HF3O2/c1-14-12-16(22-2)4-6-19(14)24-20-7-5-17(23-3)13-18(20)15-8-10-21-11-9-15;3-2(4,5)1(6)7/h4-7,12-13,15,21H,8-11H2,1-3H3;(H,6,7)
InChIKeyHXDGKIVKMVCHMB-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.26
Rot. Bonds5

About 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid

4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 158613641) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID158613641
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Sc2ccc(OC)cc2C2CCNCC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25NO2S.C2HF3O2/c1-14-12-16(22-2)4-6-19(14)24-20-7-5-17(23-3)13-18(20)15-8-10-21-11-9-15;3-2(4,5)1(6)7/h4-7,12-13,15,21H,8-11H2,1-3H3;(H,6,7)
InChIKeyHXDGKIVKMVCHMB-UHFFFAOYSA-N
XLogP5.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid (CID 158613641) is 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid is COc1ccc(Sc2ccc(OC)cc2C2CCNCC2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HXDGKIVKMVCHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S.C2HF3O2/c1-14-12-16(22-2)4-6-19(14)24-20-7-5-17(23-3)13-18(20)15-8-10-21-11-9-15;3-2(4,5)1(6)7/h4-7,12-13,15,21H,8-11H2,1-3H3;(H,6,7).
What are the key properties of 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 457.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158613641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).