4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline

C25H31F3N4S — CID 137440660

IUPAC4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2c(SCCCCCCn3cnc(CN4CCCCC4)c3)ccnc2c1
InChIInChI=1S/C25H31F3N4S/c26-25(27,28)20-8-9-22-23(16-20)29-11-10-24(22)33-15-7-2-1-4-14-32-18-21(30-19-32)17-31-12-5-3-6-13-31/h8-11,16,18-19H,1-7,12-15,17H2
InChIKeySPQFCHFYBZQWIU-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.79
Rot. Bonds10

About 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline

4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline (PubChem CID 137440660) has the molecular formula C25H31F3N4S and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
PubChem CID137440660
Molecular FormulaC25H31F3N4S
Molecular Weight476.61 g/mol
Exact Mass476.22
IUPAC Name4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2c(SCCCCCCn3cnc(CN4CCCCC4)c3)ccnc2c1
InChIInChI=1S/C25H31F3N4S/c26-25(27,28)20-8-9-22-23(16-20)29-11-10-24(22)33-15-7-2-1-4-14-32-18-21(30-19-32)17-31-12-5-3-6-13-31/h8-11,16,18-19H,1-7,12-15,17H2
InChIKeySPQFCHFYBZQWIU-UHFFFAOYSA-N
XLogP6.79
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline (CID 137440660) is 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline is FC(F)(F)c1ccc2c(SCCCCCCn3cnc(CN4CCCCC4)c3)ccnc2c1.
What is the InChIKey of 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The InChIKey is SPQFCHFYBZQWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4S/c26-25(27,28)20-8-9-22-23(16-20)29-11-10-24(22)33-15-7-2-1-4-14-32-18-21(30-19-32)17-31-12-5-3-6-13-31/h8-11,16,18-19H,1-7,12-15,17H2.
What are the key properties of 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline has a molecular weight of 476.61 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 137440660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).