3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine

C23H23FN4O5 — CID 3827656

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine
SMILESCc1nc(N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C23H23FN4O5/c1-14-25-22(23(26-14)28(29)30)27-9-8-19(15-2-4-17(24)5-3-15)16(11-27)12-31-18-6-7-20-21(10-18)33-13-32-20/h2-7,10,16,19H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyBWGHMICAPLMJHN-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.18
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine

3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine (PubChem CID 3827656) 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-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine
PubChem CID3827656
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine
SMILESCc1nc(N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C23H23FN4O5/c1-14-25-22(23(26-14)28(29)30)27-9-8-19(15-2-4-17(24)5-3-15)16(11-27)12-31-18-6-7-20-21(10-18)33-13-32-20/h2-7,10,16,19H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyBWGHMICAPLMJHN-UHFFFAOYSA-N
XLogP4.18
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine (CID 3827656) is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine is Cc1nc(N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine?
The InChIKey is BWGHMICAPLMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-14-25-22(23(26-14)28(29)30)27-9-8-19(15-2-4-17(24)5-3-15)16(11-27)12-31-18-6-7-20-21(10-18)33-13-32-20/h2-7,10,16,19H,8-9,11-13H2,1H3,(H,25,26).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine?
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine has a molecular weight of 454.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1H-imidazol-4-yl)piperidine is sourced from PubChem (CID 3827656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).