N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C21H16F3N3O5S — CID 55661369

IUPACN-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCOc1ccc(Oc2ncccc2NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16F3N3O5S/c1-31-14-5-7-15(8-6-14)32-20-16(3-2-10-25-20)26-19(28)12-33-18-9-4-13(21(22,23)24)11-17(18)27(29)30/h2-11H,12H2,1H3,(H,26,28)
InChIKeyXRPGUXCOVTUHGJ-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.54
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55661369) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID55661369
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC NameN-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCOc1ccc(Oc2ncccc2NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16F3N3O5S/c1-31-14-5-7-15(8-6-14)32-20-16(3-2-10-25-20)26-19(28)12-33-18-9-4-13(21(22,23)24)11-17(18)27(29)30/h2-11H,12H2,1H3,(H,26,28)
InChIKeyXRPGUXCOVTUHGJ-UHFFFAOYSA-N
XLogP5.54
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55763297
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 60575278
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55643271
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55331234
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-methyl-3-nitrobenzamide
CID 55764079
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 46428432
N-[2-(4-methoxyphenoxy)-3-pyridinyl]acetamide
CID 154411578

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55661369) is N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is COc1ccc(Oc2ncccc2NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is XRPGUXCOVTUHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-31-14-5-7-15(8-6-14)32-20-16(3-2-10-25-20)26-19(28)12-33-18-9-4-13(21(22,23)24)11-17(18)27(29)30/h2-11H,12H2,1H3,(H,26,28).
What are the key properties of N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 479.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55661369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).