3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

C21H17F6NO3S — CID 54044273

IUPAC3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccccc2O)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C21H17F6NO3S/c22-20(23,24)18-13(6-8-17(30)28-9-11-31-12-10-28)5-7-16(19(18)21(25,26)27)32-15-4-2-1-3-14(15)29/h1-8,29H,9-12H2
InChIKeyLOLWQKJEXPYLLH-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.45
Rot. Bonds4

About 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 54044273) has the molecular formula C21H17F6NO3S and a molecular weight of 477.43 g/mol. Its IUPAC name is 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID54044273
Molecular FormulaC21H17F6NO3S
Molecular Weight477.43 g/mol
Exact Mass477.08
IUPAC Name3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccccc2O)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C21H17F6NO3S/c22-20(23,24)18-13(6-8-17(30)28-9-11-31-12-10-28)5-7-16(19(18)21(25,26)27)32-15-4-2-1-3-14(15)29/h1-8,29H,9-12H2
InChIKeyLOLWQKJEXPYLLH-UHFFFAOYSA-N
XLogP5.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide
CID 59006749
4-[[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylate
CID 44629722
4-[[2-[4-[(Z)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylic acid
CID 87837535
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 173268793
propan-2-yl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006905
4-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]cyclohexane-1-carboxylic acid
CID 11621362
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 143132142
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 10482211

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 54044273) is 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1ccc(Sc2ccccc2O)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1.
What is the InChIKey of 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is LOLWQKJEXPYLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO3S/c22-20(23,24)18-13(6-8-17(30)28-9-11-31-12-10-28)5-7-16(19(18)21(25,26)27)32-15-4-2-1-3-14(15)29/h1-8,29H,9-12H2.
What are the key properties of 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 477.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 54044273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).