4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride

C20H21Cl2F3N2OS — CID 68932766

IUPAC4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
SMILESCc1ccc(OC(C)CCSc2ccnc3cc(C(F)(F)F)ccc23)cn1.Cl.Cl
InChIInChI=1S/C20H19F3N2OS.2ClH/c1-13-3-5-16(12-25-13)26-14(2)8-10-27-19-7-9-24-18-11-15(20(21,22)23)4-6-17(18)19;;/h3-7,9,11-12,14H,8,10H2,1-2H3;2*1H
InChIKeyGPVMLWBUDGYRSB-UHFFFAOYSA-N
MW465.37 g/mol
LogP6.75
Rot. Bonds6

About 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride

4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride (PubChem CID 68932766) has the molecular formula C20H21Cl2F3N2OS and a molecular weight of 465.37 g/mol. Its IUPAC name is 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride.

Molecular Properties

Compound Name4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
PubChem CID68932766
Molecular FormulaC20H21Cl2F3N2OS
Molecular Weight465.37 g/mol
Exact Mass464.07
IUPAC Name4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride
SMILESCc1ccc(OC(C)CCSc2ccnc3cc(C(F)(F)F)ccc23)cn1.Cl.Cl
InChIInChI=1S/C20H19F3N2OS.2ClH/c1-13-3-5-16(12-25-13)26-14(2)8-10-27-19-7-9-24-18-11-15(20(21,22)23)4-6-17(18)19;;/h3-7,9,11-12,14H,8,10H2,1-2H3;2*1H
InChIKeyGPVMLWBUDGYRSB-UHFFFAOYSA-N
XLogP6.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
The IUPAC name of 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride (CID 68932766) is 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride.
What is the SMILES notation for 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
The canonical SMILES for 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride is Cc1ccc(OC(C)CCSc2ccnc3cc(C(F)(F)F)ccc23)cn1.Cl.Cl.
What is the InChIKey of 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
The InChIKey is GPVMLWBUDGYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2OS.2ClH/c1-13-3-5-16(12-25-13)26-14(2)8-10-27-19-7-9-24-18-11-15(20(21,22)23)4-6-17(18)19;;/h3-7,9,11-12,14H,8,10H2,1-2H3;2*1H.
What are the key properties of 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride?
4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride has a molecular weight of 465.37 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-methyl-3-pyridinyl)oxy]butylsulfanyl]-7-(trifluoromethyl)quinoline;dihydrochloride is sourced from PubChem (CID 68932766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).