2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one

C24H25F3N2O5S — CID 10324061

IUPAC2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one
SMILESO=c1cc(CN2CCOCC2)occ1OCCOCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H25F3N2O5S/c25-24(26,27)17-1-2-19-20(13-17)28-4-3-23(19)35-12-11-32-9-10-33-22-16-34-18(14-21(22)30)15-29-5-7-31-8-6-29/h1-4,13-14,16H,5-12,15H2
InChIKeyWRFYYYRLBVOWSG-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.23
Rot. Bonds10

About 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one

2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one (PubChem CID 10324061) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one
PubChem CID10324061
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Name2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one
SMILESO=c1cc(CN2CCOCC2)occ1OCCOCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H25F3N2O5S/c25-24(26,27)17-1-2-19-20(13-17)28-4-3-23(19)35-12-11-32-9-10-33-22-16-34-18(14-21(22)30)15-29-5-7-31-8-6-29/h1-4,13-14,16H,5-12,15H2
InChIKeyWRFYYYRLBVOWSG-UHFFFAOYSA-N
XLogP4.23
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
CID 137440678
2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
CID 137440816
4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
CID 137440676
1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440800
5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline
CID 15951590
1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440777
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
CID 147780105
2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline
CID 143428377
ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal
CID 142937262
(Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal
CID 142937255
2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride
CID 159923763
2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 137440725

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one?
The IUPAC name of 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one (CID 10324061) is 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one is O=c1cc(CN2CCOCC2)occ1OCCOCCSc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one?
The InChIKey is WRFYYYRLBVOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c25-24(26,27)17-1-2-19-20(13-17)28-4-3-23(19)35-12-11-32-9-10-33-22-16-34-18(14-21(22)30)15-29-5-7-31-8-6-29/h1-4,13-14,16H,5-12,15H2.
What are the key properties of 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one?
2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one has a molecular weight of 510.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one is sourced from PubChem (CID 10324061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).