5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid

C17H21BrF3N5O4 — CID 118524536

IUPAC5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(nc(N3CCNCC3)n2C(C)C)c([N+](=O)[O-])c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O2.C2HF3O2/c1-9(2)20-11-8-10(3)12(16)14(21(22)23)13(11)18-15(20)19-6-4-17-5-7-19;3-2(4,5)1(6)7/h8-9,17H,4-7H2,1-3H3;(H,6,7)
InChIKeyMWYYCOVHHOJKPH-UHFFFAOYSA-N
MW496.28 g/mol
LogP3.64
Rot. Bonds3

About 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid

5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 118524536) has the molecular formula C17H21BrF3N5O4 and a molecular weight of 496.28 g/mol. Its IUPAC name is 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
PubChem CID118524536
Molecular FormulaC17H21BrF3N5O4
Molecular Weight496.28 g/mol
Exact Mass495.07
IUPAC Name5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(nc(N3CCNCC3)n2C(C)C)c([N+](=O)[O-])c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O2.C2HF3O2/c1-9(2)20-11-8-10(3)12(16)14(21(22)23)13(11)18-15(20)19-6-4-17-5-7-19;3-2(4,5)1(6)7/h8-9,17H,4-7H2,1-3H3;(H,6,7)
InChIKeyMWYYCOVHHOJKPH-UHFFFAOYSA-N
XLogP3.64
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 135161128
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
CID 118524551
2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide
CID 18428034
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
CID 135144731

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid (CID 118524536) is 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid is Cc1cc2c(nc(N3CCNCC3)n2C(C)C)c([N+](=O)[O-])c1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is MWYYCOVHHOJKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2.C2HF3O2/c1-9(2)20-11-8-10(3)12(16)14(21(22)23)13(11)18-15(20)19-6-4-17-5-7-19;3-2(4,5)1(6)7/h8-9,17H,4-7H2,1-3H3;(H,6,7).
What are the key properties of 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 496.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118524536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).