6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide

C23H26BrClFN5O5 — CID 25224674

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCOCCCCCC(=O)NO)cc21
InChIInChI=1S/C23H26BrClFN5O5/c1-31-13-27-22-18(31)12-15(21(20(22)26)28-17-7-6-14(24)11-16(17)25)23(33)30-36-10-9-35-8-4-2-3-5-19(32)29-34/h6-7,11-13,28,34H,2-5,8-10H2,1H3,(H,29,32)(H,30,33)
InChIKeyZTQYERPSBFWKTD-UHFFFAOYSA-N
MW586.85 g/mol
LogP4.62
Rot. Bonds13

About 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide (PubChem CID 25224674) has the molecular formula C23H26BrClFN5O5 and a molecular weight of 586.85 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
PubChem CID25224674
Molecular FormulaC23H26BrClFN5O5
Molecular Weight586.85 g/mol
Exact Mass585.08
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCOCCCCCC(=O)NO)cc21
InChIInChI=1S/C23H26BrClFN5O5/c1-31-13-27-22-18(31)12-15(21(20(22)26)28-17-7-6-14(24)11-16(17)25)23(33)30-36-10-9-35-8-4-2-3-5-19(32)29-34/h6-7,11-13,28,34H,2-5,8-10H2,1H3,(H,29,32)(H,30,33)
InChIKeyZTQYERPSBFWKTD-UHFFFAOYSA-N
XLogP4.62
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.85
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide (CID 25224674) is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCOCCCCCC(=O)NO)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is ZTQYERPSBFWKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClFN5O5/c1-31-13-27-22-18(31)12-15(21(20(22)26)28-17-7-6-14(24)11-16(17)25)23(33)30-36-10-9-35-8-4-2-3-5-19(32)29-34/h6-7,11-13,28,34H,2-5,8-10H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 586.85 g/mol, XLogP of 4.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 25224674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).