N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C15H12F3N3O4S — CID 51180533

IUPACN-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F3N3O4S/c1-25-12-4-3-10(21(23)24)6-11(12)20-13(22)8-26-14-5-2-9(7-19-14)15(16,17)18/h2-7H,8H2,1H3,(H,20,22)
InChIKeyCDZVWYXRMNKNKX-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.75
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 51180533) has the molecular formula C15H12F3N3O4S and a molecular weight of 387.34 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID51180533
Molecular FormulaC15H12F3N3O4S
Molecular Weight387.34 g/mol
Exact Mass387.05
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F3N3O4S/c1-25-12-4-3-10(21(23)24)6-11(12)20-13(22)8-26-14-5-2-9(7-19-14)15(16,17)18/h2-7H,8H2,1H3,(H,20,22)
InChIKeyCDZVWYXRMNKNKX-UHFFFAOYSA-N
XLogP3.75
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 51180533) is N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is CDZVWYXRMNKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4S/c1-25-12-4-3-10(21(23)24)6-11(12)20-13(22)8-26-14-5-2-9(7-19-14)15(16,17)18/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 387.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 51180533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).