3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine

C23H23FN4O5 — CID 3721393

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H23FN4O5/c1-26-13-25-22(28(29)30)23(26)27-9-8-19(15-2-4-17(24)5-3-15)16(11-27)12-31-18-6-7-20-21(10-18)33-14-32-20/h2-7,10,13,16,19H,8-9,11-12,14H2,1H3
InChIKeyBSTQCPUSOJBXMV-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.89
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine

3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine (PubChem CID 3721393) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
PubChem CID3721393
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H23FN4O5/c1-26-13-25-22(28(29)30)23(26)27-9-8-19(15-2-4-17(24)5-3-15)16(11-27)12-31-18-6-7-20-21(10-18)33-14-32-20/h2-7,10,13,16,19H,8-9,11-12,14H2,1H3
InChIKeyBSTQCPUSOJBXMV-UHFFFAOYSA-N
XLogP3.89
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine (CID 3721393) is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine is Cn1cnc([N+](=O)[O-])c1N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
The InChIKey is BSTQCPUSOJBXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-26-13-25-22(28(29)30)23(26)27-9-8-19(15-2-4-17(24)5-3-15)16(11-27)12-31-18-6-7-20-21(10-18)33-14-32-20/h2-7,10,13,16,19H,8-9,11-12,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine has a molecular weight of 454.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine is sourced from PubChem (CID 3721393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).