2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide

C17H13F3N4O3S — CID 42977105

IUPAC2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C17H13F3N4O3S/c1-9(15(21)25)28-16-22-13-8-12(24(26)27)5-6-14(13)23(16)11-4-2-3-10(7-11)17(18,19)20/h2-9H,1H3,(H2,21,25)
InChIKeyHDMWYAHZQDAYGC-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.92
Rot. Bonds5

About 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide

2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 42977105) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
PubChem CID42977105
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C17H13F3N4O3S/c1-9(15(21)25)28-16-22-13-8-12(24(26)27)5-6-14(13)23(16)11-4-2-3-10(7-11)17(18,19)20/h2-9H,1H3,(H2,21,25)
InChIKeyHDMWYAHZQDAYGC-UHFFFAOYSA-N
XLogP3.92
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.92
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-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide 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

N-(2-tert-butylphenyl)-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
CID 5182262
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
CID 25349770
(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609574
(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2602128
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
CID 4833323
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4815297
N-(cyclopropylcarbamoyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
CID 42925609
(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609491
N-cyclohexyl-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 42735167
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide (CID 42977105) is 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide is CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is HDMWYAHZQDAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-9(15(21)25)28-16-22-13-8-12(24(26)27)5-6-14(13)23(16)11-4-2-3-10(7-11)17(18,19)20/h2-9H,1H3,(H2,21,25).
What are the key properties of 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide?
2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 410.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 42977105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).