N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

C18H15ClF2N4O3 — CID 23633531

IUPACN-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2cccc([N+](=O)[O-])c21)c1ccc(C(F)(F)Cl)cc1
InChIInChI=1S/C18H15ClF2N4O3/c1-11(12-5-7-13(8-6-12)18(19,20)21)23-16(26)9-24-10-22-14-3-2-4-15(17(14)24)25(27)28/h2-8,10-11H,9H2,1H3,(H,23,26)
InChIKeyLWGHBRIMVYZEHS-UHFFFAOYSA-N
MW408.79 g/mol
LogP4.11
Rot. Bonds6

About N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (PubChem CID 23633531) has the molecular formula C18H15ClF2N4O3 and a molecular weight of 408.79 g/mol. Its IUPAC name is N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
PubChem CID23633531
Molecular FormulaC18H15ClF2N4O3
Molecular Weight408.79 g/mol
Exact Mass408.08
IUPAC NameN-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2cccc([N+](=O)[O-])c21)c1ccc(C(F)(F)Cl)cc1
InChIInChI=1S/C18H15ClF2N4O3/c1-11(12-5-7-13(8-6-12)18(19,20)21)23-16(26)9-24-10-22-14-3-2-4-15(17(14)24)25(27)28/h2-8,10-11H,9H2,1H3,(H,23,26)
InChIKeyLWGHBRIMVYZEHS-UHFFFAOYSA-N
XLogP4.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (CID 23633531) is N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is CC(NC(=O)Cn1cnc2cccc([N+](=O)[O-])c21)c1ccc(C(F)(F)Cl)cc1.
What is the InChIKey of N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The InChIKey is LWGHBRIMVYZEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O3/c1-11(12-5-7-13(8-6-12)18(19,20)21)23-16(26)9-24-10-22-14-3-2-4-15(17(14)24)25(27)28/h2-8,10-11H,9H2,1H3,(H,23,26).
What are the key properties of N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide has a molecular weight of 408.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 23633531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).