4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride

C28H35Cl2F3N2OS — CID 15951591

IUPAC4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
SMILESCc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl
InChIInChI=1S/C28H33F3N2OS.2ClH/c1-21-18-22(20-33-14-4-2-5-15-33)8-11-26(21)34-16-6-3-7-17-35-27-12-13-32-25-19-23(28(29,30)31)9-10-24(25)27;;/h8-13,18-19H,2-7,14-17,20H2,1H3;2*1H
InChIKeyCLJKLYHXUXTRDJ-UHFFFAOYSA-N
MW575.57 g/mol
LogP8.73
Rot. Bonds10

About 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride

4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride (PubChem CID 15951591) has the molecular formula C28H35Cl2F3N2OS and a molecular weight of 575.57 g/mol. Its IUPAC name is 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride.

Molecular Properties

Compound Name4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
PubChem CID15951591
Molecular FormulaC28H35Cl2F3N2OS
Molecular Weight575.57 g/mol
Exact Mass574.18
IUPAC Name4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
SMILESCc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl
InChIInChI=1S/C28H33F3N2OS.2ClH/c1-21-18-22(20-33-14-4-2-5-15-33)8-11-26(21)34-16-6-3-7-17-35-27-12-13-32-25-19-23(28(29,30)31)9-10-24(25)27;;/h8-13,18-19H,2-7,14-17,20H2,1H3;2*1H
InChIKeyCLJKLYHXUXTRDJ-UHFFFAOYSA-N
XLogP8.73
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
The IUPAC name of 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride (CID 15951591) is 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride.
What is the SMILES notation for 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
The canonical SMILES for 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride is Cc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl.
What is the InChIKey of 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
The InChIKey is CLJKLYHXUXTRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2OS.2ClH/c1-21-18-22(20-33-14-4-2-5-15-33)8-11-26(21)34-16-6-3-7-17-35-27-12-13-32-25-19-23(28(29,30)31)9-10-24(25)27;;/h8-13,18-19H,2-7,14-17,20H2,1H3;2*1H.
What are the key properties of 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride has a molecular weight of 575.57 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride is sourced from PubChem (CID 15951591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).