[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C27H21F3N2O7S — CID 5123115

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C27H21F3N2O7S/c28-27(29,30)17-6-8-21(32-9-11-38-12-10-32)20(14-17)31-24(33)15-39-26(35)16-5-7-19-23(13-16)40(36,37)22-4-2-1-3-18(22)25(19)34/h1-8,13-14H,9-12,15H2,(H,31,33)
InChIKeyBUPFHHRFDGOHSV-UHFFFAOYSA-N
MW574.53 g/mol
LogP3.71
Rot. Bonds5

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 5123115) has the molecular formula C27H21F3N2O7S and a molecular weight of 574.53 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID5123115
Molecular FormulaC27H21F3N2O7S
Molecular Weight574.53 g/mol
Exact Mass574.10
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C27H21F3N2O7S/c28-27(29,30)17-6-8-21(32-9-11-38-12-10-32)20(14-17)31-24(33)15-39-26(35)16-5-7-19-23(13-16)40(36,37)22-4-2-1-3-18(22)25(19)34/h1-8,13-14H,9-12,15H2,(H,31,33)
InChIKeyBUPFHHRFDGOHSV-UHFFFAOYSA-N
XLogP3.71
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983757
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2485763
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 5022412
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2437347
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2365859
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2365764
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4254796
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 4831200
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 7669566
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4855837
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997827

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 5123115) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is BUPFHHRFDGOHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O7S/c28-27(29,30)17-6-8-21(32-9-11-38-12-10-32)20(14-17)31-24(33)15-39-26(35)16-5-7-19-23(13-16)40(36,37)22-4-2-1-3-18(22)25(19)34/h1-8,13-14H,9-12,15H2,(H,31,33).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 574.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 5123115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).