4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine

C24H29F3N4OS — CID 137440676

IUPAC4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
SMILESFC(F)(F)c1ccc2c(SCCCCCCn3cncc3CN3CCOCC3)ccnc2c1
InChIInChI=1S/C24H29F3N4OS/c25-24(26,27)19-5-6-21-22(15-19)29-8-7-23(21)33-14-4-2-1-3-9-31-18-28-16-20(31)17-30-10-12-32-13-11-30/h5-8,15-16,18H,1-4,9-14,17H2
InChIKeyQXPLFIZFUXCBLA-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.64
Rot. Bonds10

About 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine

4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine (PubChem CID 137440676) has the molecular formula C24H29F3N4OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
PubChem CID137440676
Molecular FormulaC24H29F3N4OS
Molecular Weight478.58 g/mol
Exact Mass478.20
IUPAC Name4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
SMILESFC(F)(F)c1ccc2c(SCCCCCCn3cncc3CN3CCOCC3)ccnc2c1
InChIInChI=1S/C24H29F3N4OS/c25-24(26,27)19-5-6-21-22(15-19)29-8-7-23(21)33-14-4-2-1-3-9-31-18-28-16-20(31)17-30-10-12-32-13-11-30/h5-8,15-16,18H,1-4,9-14,17H2
InChIKeyQXPLFIZFUXCBLA-UHFFFAOYSA-N
XLogP5.64
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine?
The IUPAC name of 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine (CID 137440676) is 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine is FC(F)(F)c1ccc2c(SCCCCCCn3cncc3CN3CCOCC3)ccnc2c1.
What is the InChIKey of 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine?
The InChIKey is QXPLFIZFUXCBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4OS/c25-24(26,27)19-5-6-21-22(15-19)29-8-7-23(21)33-14-4-2-1-3-9-31-18-28-16-20(31)17-30-10-12-32-13-11-30/h5-8,15-16,18H,1-4,9-14,17H2.
What are the key properties of 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine?
4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine has a molecular weight of 478.58 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine is sourced from PubChem (CID 137440676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).