[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C27H22F3N3O4S — CID 2392065

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C27H22F3N3O4S/c28-27(29,30)19-9-10-22(33-11-13-36-14-12-33)21(15-19)32-25(34)17-37-26(35)20-6-2-4-8-24(20)38-23-7-3-1-5-18(23)16-31/h1-10,15H,11-14,17H2,(H,32,34)
InChIKeyRNEDPWKJAGGEKC-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.36
Rot. Bonds7

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2392065) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2392065
Molecular FormulaC27H22F3N3O4S
Molecular Weight541.55 g/mol
Exact Mass541.13
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C27H22F3N3O4S/c28-27(29,30)19-9-10-22(33-11-13-36-14-12-33)21(15-19)32-25(34)17-37-26(35)20-6-2-4-8-24(20)38-23-7-3-1-5-18(23)16-31/h1-10,15H,11-14,17H2,(H,32,34)
InChIKeyRNEDPWKJAGGEKC-UHFFFAOYSA-N
XLogP5.36
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2485763
[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] 2-amino-4-fluorobenzoate
CID 27997827
[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] 2-methylquinoline-4-carboxylate
CID 16508845
[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-phenyl-1,3-thiazole-4-carboxylate
CID 55393024
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 5123115
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983757

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2392065) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is RNEDPWKJAGGEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c28-27(29,30)19-9-10-22(33-11-13-36-14-12-33)21(15-19)32-25(34)17-37-26(35)20-6-2-4-8-24(20)38-23-7-3-1-5-18(23)16-31/h1-10,15H,11-14,17H2,(H,32,34).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 541.55 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2392065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).