2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide

C24H28FN5O2 — CID 15751503

IUPAC2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide
SMILESCN1CCN(c2cc3c(cc2F)nc(CC(=O)NOCc2ccccc2)n3C2CC2)CC1
InChIInChI=1S/C24H28FN5O2/c1-28-9-11-29(12-10-28)21-14-22-20(13-19(21)25)26-23(30(22)18-7-8-18)15-24(31)27-32-16-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15-16H2,1H3,(H,27,31)
InChIKeyPSAGPRDOJGIVCG-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.05
Rot. Bonds7

About 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide

2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide (PubChem CID 15751503) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide.

Molecular Properties

Compound Name2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide
PubChem CID15751503
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide
SMILESCN1CCN(c2cc3c(cc2F)nc(CC(=O)NOCc2ccccc2)n3C2CC2)CC1
InChIInChI=1S/C24H28FN5O2/c1-28-9-11-29(12-10-28)21-14-22-20(13-19(21)25)26-23(30(22)18-7-8-18)15-24(31)27-32-16-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15-16H2,1H3,(H,27,31)
InChIKeyPSAGPRDOJGIVCG-UHFFFAOYSA-N
XLogP3.05
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide?
The IUPAC name of 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide (CID 15751503) is 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide.
What is the SMILES notation for 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide?
The canonical SMILES for 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide is CN1CCN(c2cc3c(cc2F)nc(CC(=O)NOCc2ccccc2)n3C2CC2)CC1.
What is the InChIKey of 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide?
The InChIKey is PSAGPRDOJGIVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-28-9-11-29(12-10-28)21-14-22-20(13-19(21)25)26-23(30(22)18-7-8-18)15-24(31)27-32-16-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15-16H2,1H3,(H,27,31).
What are the key properties of 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide?
2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide has a molecular weight of 437.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide is sourced from PubChem (CID 15751503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).