[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C21H21ClF3N3O6S — CID 4060527

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H21ClF3N3O6S/c22-17-11-15(21(23,24)25)12-26-20(17)27-18(29)13-34-19(30)6-3-14-1-4-16(5-2-14)35(31,32)28-7-9-33-10-8-28/h1-2,4-5,11-12H,3,6-10,13H2,(H,26,27,29)
InChIKeyZZBMMZBXRHWIOR-UHFFFAOYSA-N
MW535.93 g/mol
LogP2.89
Rot. Bonds8

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 4060527) has the molecular formula C21H21ClF3N3O6S and a molecular weight of 535.93 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID4060527
Molecular FormulaC21H21ClF3N3O6S
Molecular Weight535.93 g/mol
Exact Mass535.08
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H21ClF3N3O6S/c22-17-11-15(21(23,24)25)12-26-20(17)27-18(29)13-34-19(30)6-3-14-1-4-16(5-2-14)35(31,32)28-7-9-33-10-8-28/h1-2,4-5,11-12H,3,6-10,13H2,(H,26,27,29)
InChIKeyZZBMMZBXRHWIOR-UHFFFAOYSA-N
XLogP2.89
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.93
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate with MolForge

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Related Compounds

4-{benzyl[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}-N-(2-hydroxyethyl)benzamide
CID 49783952
3-(4-Methylphenyl)sulfonylpropanoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 2079202
3-[4-(4-Morpholinylsulfonyl)phenyl]propanoic acid [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 2096878
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 3258599
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853275
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853299
N-(5-Chloro-pyridin-2-yl)-3-(morpholine-4-sulfonyl)-benzamide
CID 1105139
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2377339
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2381211
4-(N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(2-morpholinoethyl)sulfamoyl)benzoic acid
CID 66601188
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4853901
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16361733

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 4060527) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is ZZBMMZBXRHWIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O6S/c22-17-11-15(21(23,24)25)12-26-20(17)27-18(29)13-34-19(30)6-3-14-1-4-16(5-2-14)35(31,32)28-7-9-33-10-8-28/h1-2,4-5,11-12H,3,6-10,13H2,(H,26,27,29).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 535.93 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 4060527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).