4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one

C25H25F3N2O5S — CID 137440678

IUPAC4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1cc(=O)c(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)co1
InChIInChI=1S/C25H25F3N2O5S/c26-25(27,28)17-4-5-19-20(12-17)29-7-6-23(19)36-11-3-1-2-9-34-22-15-35-18(13-21(22)31)14-30-8-10-33-16-24(30)32/h4-7,12-13,15H,1-3,8-11,14,16H2
InChIKeyGRGBMCHSQGUWGA-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.91
Rot. Bonds10

About 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one

4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one (PubChem CID 137440678) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
PubChem CID137440678
Molecular FormulaC25H25F3N2O5S
Molecular Weight522.55 g/mol
Exact Mass522.14
IUPAC Name4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1cc(=O)c(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)co1
InChIInChI=1S/C25H25F3N2O5S/c26-25(27,28)17-4-5-19-20(12-17)29-7-6-23(19)36-11-3-1-2-9-34-22-15-35-18(13-21(22)31)14-30-8-10-33-16-24(30)32/h4-7,12-13,15H,1-3,8-11,14,16H2
InChIKeyGRGBMCHSQGUWGA-UHFFFAOYSA-N
XLogP4.91
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one?
The IUPAC name of 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one (CID 137440678) is 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one.
What is the SMILES notation for 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one?
The canonical SMILES for 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one is O=C1COCCN1Cc1cc(=O)c(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)co1.
What is the InChIKey of 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one?
The InChIKey is GRGBMCHSQGUWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c26-25(27,28)17-4-5-19-20(12-17)29-7-6-23(19)36-11-3-1-2-9-34-22-15-35-18(13-21(22)31)14-30-8-10-33-16-24(30)32/h4-7,12-13,15H,1-3,8-11,14,16H2.
What are the key properties of 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one?
4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one has a molecular weight of 522.55 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one is sourced from PubChem (CID 137440678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).