2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one

C22H23F3N2O3S — CID 137440816

IUPAC2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
SMILESCNCc1cc(=O)c(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)co1
InChIInChI=1S/C22H23F3N2O3S/c1-26-13-16-12-19(28)20(14-30-16)29-9-3-2-4-10-31-21-7-8-27-18-11-15(22(23,24)25)5-6-17(18)21/h5-8,11-12,14,26H,2-4,9-10,13H2,1H3
InChIKeyNFWWUFWHTVYCKY-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.27
Rot. Bonds10

About 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one

2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one (PubChem CID 137440816) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one.

Molecular Properties

Compound Name2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
PubChem CID137440816
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
SMILESCNCc1cc(=O)c(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)co1
InChIInChI=1S/C22H23F3N2O3S/c1-26-13-16-12-19(28)20(14-30-16)29-9-3-2-4-10-31-21-7-8-27-18-11-15(22(23,24)25)5-6-17(18)21/h5-8,11-12,14,26H,2-4,9-10,13H2,1H3
InChIKeyNFWWUFWHTVYCKY-UHFFFAOYSA-N
XLogP5.27
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
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 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one?
The IUPAC name of 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one (CID 137440816) is 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one.
What is the SMILES notation for 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one?
The canonical SMILES for 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one is CNCc1cc(=O)c(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)co1.
What is the InChIKey of 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one?
The InChIKey is NFWWUFWHTVYCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-26-13-16-12-19(28)20(14-30-16)29-9-3-2-4-10-31-21-7-8-27-18-11-15(22(23,24)25)5-6-17(18)21/h5-8,11-12,14,26H,2-4,9-10,13H2,1H3.
What are the key properties of 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one?
2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one has a molecular weight of 452.50 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one is sourced from PubChem (CID 137440816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).