N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide

C14H13F3N4O3 — CID 70686791

IUPACN-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCCn1ccnc1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)11-4-2-10(3-5-11)12(22)18-6-1-8-20-9-7-19-13(20)21(23)24/h2-5,7,9H,1,6,8H2,(H,18,22)
InChIKeyZZLLDZOITVGADV-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.63
Rot. Bonds6

About N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide

N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide (PubChem CID 70686791) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide
PubChem CID70686791
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC NameN-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCCn1ccnc1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)11-4-2-10(3-5-11)12(22)18-6-1-8-20-9-7-19-13(20)21(23)24/h2-5,7,9H,1,6,8H2,(H,18,22)
InChIKeyZZLLDZOITVGADV-UHFFFAOYSA-N
XLogP2.63
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide (CID 70686791) is N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide is O=C(NCCCn1ccnc1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZZLLDZOITVGADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c15-14(16,17)11-4-2-10(3-5-11)12(22)18-6-1-8-20-9-7-19-13(20)21(23)24/h2-5,7,9H,1,6,8H2,(H,18,22).
What are the key properties of N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide?
N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 342.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 70686791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).