1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine

C19H35FN6O2 — CID 140544429

IUPAC1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine
SMILESO=[N+]([O-])C1CCC(N2CCN(CC3CNNC3C3CCC(F)CC3)CC2)NC1
InChIInChI=1S/C19H35FN6O2/c20-16-3-1-14(2-4-16)19-15(11-22-23-19)13-24-7-9-25(10-8-24)18-6-5-17(12-21-18)26(27)28/h14-19,21-23H,1-13H2
InChIKeyZLDXQMBHAKIKOY-UHFFFAOYSA-N
MW398.53 g/mol
LogP0.58
Rot. Bonds5

About 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine

1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine (PubChem CID 140544429) has the molecular formula C19H35FN6O2 and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine.

Molecular Properties

Compound Name1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine
PubChem CID140544429
Molecular FormulaC19H35FN6O2
Molecular Weight398.53 g/mol
Exact Mass398.28
IUPAC Name1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine
SMILESO=[N+]([O-])C1CCC(N2CCN(CC3CNNC3C3CCC(F)CC3)CC2)NC1
InChIInChI=1S/C19H35FN6O2/c20-16-3-1-14(2-4-16)19-15(11-22-23-19)13-24-7-9-25(10-8-24)18-6-5-17(12-21-18)26(27)28/h14-19,21-23H,1-13H2
InChIKeyZLDXQMBHAKIKOY-UHFFFAOYSA-N
XLogP0.58
TPSA85.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.58
H-Bond Donors ≤ 53
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 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine?
The IUPAC name of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine (CID 140544429) is 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine.
What is the SMILES notation for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine?
The canonical SMILES for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine is O=[N+]([O-])C1CCC(N2CCN(CC3CNNC3C3CCC(F)CC3)CC2)NC1.
What is the InChIKey of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine?
The InChIKey is ZLDXQMBHAKIKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FN6O2/c20-16-3-1-14(2-4-16)19-15(11-22-23-19)13-24-7-9-25(10-8-24)18-6-5-17(12-21-18)26(27)28/h14-19,21-23H,1-13H2.
What are the key properties of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine?
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine has a molecular weight of 398.53 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-nitropiperidin-2-yl)piperazine is sourced from PubChem (CID 140544429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).