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

C22H22FN5O5 — CID 3702459

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
SMILESCn1nc([N+](=O)[O-])nc1N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H22FN5O5/c1-26-22(24-21(25-26)28(29)30)27-9-8-18(14-2-4-16(23)5-3-14)15(11-27)12-31-17-6-7-19-20(10-17)33-13-32-19/h2-7,10,15,18H,8-9,11-13H2,1H3
InChIKeyGEUPINXFWFAEEL-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.28
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine (PubChem CID 3702459) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
PubChem CID3702459
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
SMILESCn1nc([N+](=O)[O-])nc1N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H22FN5O5/c1-26-22(24-21(25-26)28(29)30)27-9-8-18(14-2-4-16(23)5-3-14)15(11-27)12-31-17-6-7-19-20(10-17)33-13-32-19/h2-7,10,15,18H,8-9,11-13H2,1H3
InChIKeyGEUPINXFWFAEEL-UHFFFAOYSA-N
XLogP3.28
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine (CID 3702459) is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine is Cn1nc([N+](=O)[O-])nc1N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
The InChIKey is GEUPINXFWFAEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-26-22(24-21(25-26)28(29)30)27-9-8-18(14-2-4-16(23)5-3-14)15(11-27)12-31-17-6-7-19-20(10-17)33-13-32-19/h2-7,10,15,18H,8-9,11-13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine has a molecular weight of 455.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 3702459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).