4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole

C20H19F3N8O3 — CID 58646096

IUPAC4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole
SMILES[N-]=[N+]=Nc1cccc(N2CCN(CCOc3cccc4[nH]c(C(F)(F)F)nc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N8O3/c21-20(22,23)19-25-13-3-2-6-16(17(13)26-19)34-12-11-29-7-9-30(10-8-29)15-5-1-4-14(27-28-24)18(15)31(32)33/h1-6H,7-12H2,(H,25,26)
InChIKeyRLXKGLGSQOTLGT-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.63
Rot. Bonds7

About 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole

4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 58646096) has the molecular formula C20H19F3N8O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID58646096
Molecular FormulaC20H19F3N8O3
Molecular Weight476.42 g/mol
Exact Mass476.15
IUPAC Name4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole
SMILES[N-]=[N+]=Nc1cccc(N2CCN(CCOc3cccc4[nH]c(C(F)(F)F)nc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N8O3/c21-20(22,23)19-25-13-3-2-6-16(17(13)26-19)34-12-11-29-7-9-30(10-8-29)15-5-1-4-14(27-28-24)18(15)31(32)33/h1-6H,7-12H2,(H,25,26)
InChIKeyRLXKGLGSQOTLGT-UHFFFAOYSA-N
XLogP4.63
TPSA136.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole (CID 58646096) is 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole is [N-]=[N+]=Nc1cccc(N2CCN(CCOc3cccc4[nH]c(C(F)(F)F)nc34)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is RLXKGLGSQOTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O3/c21-20(22,23)19-25-13-3-2-6-16(17(13)26-19)34-12-11-29-7-9-30(10-8-29)15-5-1-4-14(27-28-24)18(15)31(32)33/h1-6H,7-12H2,(H,25,26).
What are the key properties of 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole?
4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 476.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 58646096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).