4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C18H14F6N6O2 — CID 10072934

IUPAC4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc12
InChIInChI=1S/C18H14F6N6O2/c19-17(20,21)10-8-12-14(13(9-10)30(31)32)27-16(26-12)29-6-4-28(5-7-29)15-11(18(22,23)24)2-1-3-25-15/h1-3,8-9H,4-7H2,(H,26,27)
InChIKeyVZWXFOJEQFSLIF-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.23
Rot. Bonds3

About 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 10072934) has the molecular formula C18H14F6N6O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID10072934
Molecular FormulaC18H14F6N6O2
Molecular Weight460.34 g/mol
Exact Mass460.11
IUPAC Name4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc12
InChIInChI=1S/C18H14F6N6O2/c19-17(20,21)10-8-12-14(13(9-10)30(31)32)27-16(26-12)29-6-4-28(5-7-29)15-11(18(22,23)24)2-1-3-25-15/h1-3,8-9H,4-7H2,(H,26,27)
InChIKeyVZWXFOJEQFSLIF-UHFFFAOYSA-N
XLogP4.23
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
CID 11713533
4-[(3,4-difluorophenyl)methyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 11657556
6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
CID 11714487
CID 142886211
CID 142886211
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
CID 10387906
6-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole;hydrochloride
CID 11661246
2-[4-[3-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
CID 89147150
4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole
CID 10913822
2,2,2-trifluoroacetic acid;6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
CID 11714486
methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate
CID 58625859
6-[4-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]quinoline
CID 10457674
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636

Frequently Asked Questions

What is the IUPAC name of 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 10072934) is 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is O=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc12.
What is the InChIKey of 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is VZWXFOJEQFSLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N6O2/c19-17(20,21)10-8-12-14(13(9-10)30(31)32)27-16(26-12)29-6-4-28(5-7-29)15-11(18(22,23)24)2-1-3-25-15/h1-3,8-9H,4-7H2,(H,26,27).
What are the key properties of 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 460.34 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 10072934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).