2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C21H19F3N4O3S — CID 46813222

IUPAC2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(C)c(-n2ccnc2SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3S/c1-12-4-5-13(2)18(10-12)27-9-8-25-20(27)32-14(3)19(29)26-17-7-6-15(28(30)31)11-16(17)21(22,23)24/h4-11,14H,1-3H3,(H,26,29)
InChIKeyALWGFDLRMNXUJM-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.54
Rot. Bonds6

About 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 46813222) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID46813222
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(C)c(-n2ccnc2SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3S/c1-12-4-5-13(2)18(10-12)27-9-8-25-20(27)32-14(3)19(29)26-17-7-6-15(28(30)31)11-16(17)21(22,23)24/h4-11,14H,1-3H3,(H,26,29)
InChIKeyALWGFDLRMNXUJM-UHFFFAOYSA-N
XLogP5.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.54
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 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide 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

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46811455
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 41040938
(2R)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 40675254
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
(2R)-N-[4-nitro-2-(trifluoromethyl)phenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 41136768
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 98418480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 46813222) is 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is Cc1ccc(C)c(-n2ccnc2SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ALWGFDLRMNXUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-12-4-5-13(2)18(10-12)27-9-8-25-20(27)32-14(3)19(29)26-17-7-6-15(28(30)31)11-16(17)21(22,23)24/h4-11,14H,1-3H3,(H,26,29).
What are the key properties of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 464.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46813222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).