4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline

C21H21F3N2OS — CID 15951594

IUPAC4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cn1
InChIInChI=1S/C21H21F3N2OS/c1-15-5-7-17(14-26-15)27-11-3-2-4-12-28-20-9-10-25-19-13-16(21(22,23)24)6-8-18(19)20/h5-10,13-14H,2-4,11-12H2,1H3
InChIKeySESNGDGRODQVNW-UHFFFAOYSA-N
MW406.47 g/mol
LogP6.30
Rot. Bonds8

About 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline

4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline (PubChem CID 15951594) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline
PubChem CID15951594
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC Name4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESCc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cn1
InChIInChI=1S/C21H21F3N2OS/c1-15-5-7-17(14-26-15)27-11-3-2-4-12-28-20-9-10-25-19-13-16(21(22,23)24)6-8-18(19)20/h5-10,13-14H,2-4,11-12H2,1H3
InChIKeySESNGDGRODQVNW-UHFFFAOYSA-N
XLogP6.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 56.30
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-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline (CID 15951594) is 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline is Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cn1.
What is the InChIKey of 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline?
The InChIKey is SESNGDGRODQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c1-15-5-7-17(14-26-15)27-11-3-2-4-12-28-20-9-10-25-19-13-16(21(22,23)24)6-8-18(19)20/h5-10,13-14H,2-4,11-12H2,1H3.
What are the key properties of 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline?
4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline has a molecular weight of 406.47 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-methyl-3-pyridinyl)oxy]pentylsulfanyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 15951594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).