[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C20H20Cl2F3N3O5S — CID 98363959

IUPAC[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2F3N3O5S/c1-10(2)16(28-34(31,32)14-6-4-5-12(7-14)20(23,24)25)19(30)33-11(3)18(29)27-17-15(22)8-13(21)9-26-17/h4-11,16,28H,1-3H3,(H,26,27,29)/t11-,16+/m1/s1
InChIKeyXYXPYJAWJYOCFG-BZNIZROVSA-N
MW542.36 g/mol
LogP4.28
Rot. Bonds8

About [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 98363959) has the molecular formula C20H20Cl2F3N3O5S and a molecular weight of 542.36 g/mol. Its IUPAC name is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID98363959
Molecular FormulaC20H20Cl2F3N3O5S
Molecular Weight542.36 g/mol
Exact Mass541.05
IUPAC Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2F3N3O5S/c1-10(2)16(28-34(31,32)14-6-4-5-12(7-14)20(23,24)25)19(30)33-11(3)18(29)27-17-15(22)8-13(21)9-26-17/h4-11,16,28H,1-3H3,(H,26,27,29)/t11-,16+/m1/s1
InChIKeyXYXPYJAWJYOCFG-BZNIZROVSA-N
XLogP4.28
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3550366
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3471390
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 3433708
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 41114940
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082222
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082219
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4559075
2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 2768785
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848980
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 98363959) is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is XYXPYJAWJYOCFG-BZNIZROVSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O5S/c1-10(2)16(28-34(31,32)14-6-4-5-12(7-14)20(23,24)25)19(30)33-11(3)18(29)27-17-15(22)8-13(21)9-26-17/h4-11,16,28H,1-3H3,(H,26,27,29)/t11-,16+/m1/s1.
What are the key properties of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 542.36 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 98363959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).