methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate

C17H14ClF3N2O3S — CID 4852412

IUPACmethyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C17H14ClF3N2O3S/c1-9-3-4-10(16(25)26-2)5-13(9)23-14(24)8-27-15-12(18)6-11(7-22-15)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24)
InChIKeyZOJOEEYGKYSBTE-UHFFFAOYSA-N
MW418.82 g/mol
LogP4.58
Rot. Bonds5

About methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 4852412) has the molecular formula C17H14ClF3N2O3S and a molecular weight of 418.82 g/mol. Its IUPAC name is methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID4852412
Molecular FormulaC17H14ClF3N2O3S
Molecular Weight418.82 g/mol
Exact Mass418.04
IUPAC Namemethyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C17H14ClF3N2O3S/c1-9-3-4-10(16(25)26-2)5-13(9)23-14(24)8-27-15-12(18)6-11(7-22-15)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24)
InChIKeyZOJOEEYGKYSBTE-UHFFFAOYSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 2388407
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3300381
methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate
CID 42926572
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 17433500
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
CID 3252119
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2470701
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
CID 34247171
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate (CID 4852412) is methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is ZOJOEEYGKYSBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3S/c1-9-3-4-10(16(25)26-2)5-13(9)23-14(24)8-27-15-12(18)6-11(7-22-15)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24).
What are the key properties of methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 418.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 4852412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).