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

C34H36F6N12O4 — CID 159922499

IUPAC4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1nc2c(OCCN3CCNCC3)cccc2[nH]1.[N-]=[N+]=Nc1cccc(N2CCN(CCOc3cccc4[nH]c(C(F)(F)F)nc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N8O3.C14H17F3N4O/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;15-14(16,17)13-19-10-2-1-3-11(12(10)20-13)22-9-8-21-6-4-18-5-7-21/h1-6H,7-12H2,(H,25,26);1-3,18H,4-9H2,(H,19,20)
InChIKeyNYOVGLXUZQGOMH-UHFFFAOYSA-N
MW790.73 g/mol
LogP6.50
Rot. Bonds11

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

4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 159922499) has the molecular formula C34H36F6N12O4 and a molecular weight of 790.73 g/mol. Its IUPAC name is 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID159922499
Molecular FormulaC34H36F6N12O4
Molecular Weight790.73 g/mol
Exact Mass790.29
IUPAC Name4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1nc2c(OCCN3CCNCC3)cccc2[nH]1.[N-]=[N+]=Nc1cccc(N2CCN(CCOc3cccc4[nH]c(C(F)(F)F)nc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N8O3.C14H17F3N4O/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;15-14(16,17)13-19-10-2-1-3-11(12(10)20-13)22-9-8-21-6-4-18-5-7-21/h1-6H,7-12H2,(H,25,26);1-3,18H,4-9H2,(H,19,20)
InChIKeyNYOVGLXUZQGOMH-UHFFFAOYSA-N
XLogP6.50
TPSA189.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.73
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole (CID 159922499) is 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-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;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole is FC(F)(F)c1nc2c(OCCN3CCNCC3)cccc2[nH]1.[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;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is NYOVGLXUZQGOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O3.C14H17F3N4O/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;15-14(16,17)13-19-10-2-1-3-11(12(10)20-13)22-9-8-21-6-4-18-5-7-21/h1-6H,7-12H2,(H,25,26);1-3,18H,4-9H2,(H,19,20).
What are the key properties of 4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole?
4-[2-[4-(3-azido-2-nitrophenyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)-1H-benzimidazole;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 790.73 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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;4-(2-piperazin-1-ylethoxy)-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 159922499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).