2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C32H24F6N8O4 — CID 87925782

IUPAC2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1cccc2c1ncn2CC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Cn1cnc2c([N+](=O)[O-])cccc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O3.C16H13F3N4O/c17-16(18,19)10-3-1-4-11(7-10)21-14(24)8-22-9-20-15-12(22)5-2-6-13(15)23(25)26;17-16(18,19)10-3-1-4-11(7-10)22-14(24)8-23-9-21-15-12(20)5-2-6-13(15)23/h1-7,9H,8H2,(H,21,24);1-7,9H,8,20H2,(H,22,24)
InChIKeyVBCSUFRBYLHOCV-UHFFFAOYSA-N
MW698.58 g/mol
LogP6.88
Rot. Bonds7

About 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 87925782) has the molecular formula C32H24F6N8O4 and a molecular weight of 698.58 g/mol. Its IUPAC name is 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID87925782
Molecular FormulaC32H24F6N8O4
Molecular Weight698.58 g/mol
Exact Mass698.18
IUPAC Name2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1cccc2c1ncn2CC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Cn1cnc2c([N+](=O)[O-])cccc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O3.C16H13F3N4O/c17-16(18,19)10-3-1-4-11(7-10)21-14(24)8-22-9-20-15-12(22)5-2-6-13(15)23(25)26;17-16(18,19)10-3-1-4-11(7-10)22-14(24)8-23-9-21-15-12(20)5-2-6-13(15)23/h1-7,9H,8H2,(H,21,24);1-7,9H,8,20H2,(H,22,24)
InChIKeyVBCSUFRBYLHOCV-UHFFFAOYSA-N
XLogP6.88
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.58
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1258800
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
2-(3-formylindol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21380516
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 87925782) is 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Nc1cccc2c1ncn2CC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Cn1cnc2c([N+](=O)[O-])cccc21)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VBCSUFRBYLHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3.C16H13F3N4O/c17-16(18,19)10-3-1-4-11(7-10)21-14(24)8-22-9-20-15-12(22)5-2-6-13(15)23(25)26;17-16(18,19)10-3-1-4-11(7-10)22-14(24)8-23-9-21-15-12(20)5-2-6-13(15)23/h1-7,9H,8H2,(H,21,24);1-7,9H,8,20H2,(H,22,24).
What are the key properties of 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 698.58 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide;2-(4-nitrobenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87925782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).