3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one

C22H26FN5O3 — CID 58511874

IUPAC3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H26FN5O3/c1-24-20-9-8-19(28(30)31)16-21(20)27(22(24)29)11-3-2-10-25-12-14-26(15-13-25)18-6-4-17(23)5-7-18/h4-9,16H,2-3,10-15H2,1H3
InChIKeyYMIVBHVDZAVBCA-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.99
Rot. Bonds7

About 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one

3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one (PubChem CID 58511874) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one
PubChem CID58511874
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H26FN5O3/c1-24-20-9-8-19(28(30)31)16-21(20)27(22(24)29)11-3-2-10-25-12-14-26(15-13-25)18-6-4-17(23)5-7-18/h4-9,16H,2-3,10-15H2,1H3
InChIKeyYMIVBHVDZAVBCA-UHFFFAOYSA-N
XLogP2.99
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one (CID 58511874) is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one is Cn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one?
The InChIKey is YMIVBHVDZAVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-24-20-9-8-19(28(30)31)16-21(20)27(22(24)29)11-3-2-10-25-12-14-26(15-13-25)18-6-4-17(23)5-7-18/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one?
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one has a molecular weight of 427.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one is sourced from PubChem (CID 58511874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).