2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile

C20H35FN6 — CID 140544421

IUPAC2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile
SMILESN#CC1CCNC(N2CCN(CC3CNNC3C3CCC(F)CC3)CC2)C1
InChIInChI=1S/C20H35FN6/c21-18-3-1-16(2-4-18)20-17(13-24-25-20)14-26-7-9-27(10-8-26)19-11-15(12-22)5-6-23-19/h15-20,23-25H,1-11,13-14H2
InChIKeyZOEKSZBJORAUKH-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.07
Rot. Bonds4

About 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile

2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile (PubChem CID 140544421) has the molecular formula C20H35FN6 and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile
PubChem CID140544421
Molecular FormulaC20H35FN6
Molecular Weight378.54 g/mol
Exact Mass378.29
IUPAC Name2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile
SMILESN#CC1CCNC(N2CCN(CC3CNNC3C3CCC(F)CC3)CC2)C1
InChIInChI=1S/C20H35FN6/c21-18-3-1-16(2-4-18)20-17(13-24-25-20)14-26-7-9-27(10-8-26)19-11-15(12-22)5-6-23-19/h15-20,23-25H,1-11,13-14H2
InChIKeyZOEKSZBJORAUKH-UHFFFAOYSA-N
XLogP1.07
TPSA66.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile?
The IUPAC name of 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile (CID 140544421) is 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile?
The canonical SMILES for 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile is N#CC1CCNC(N2CCN(CC3CNNC3C3CCC(F)CC3)CC2)C1.
What is the InChIKey of 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile?
The InChIKey is ZOEKSZBJORAUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN6/c21-18-3-1-16(2-4-18)20-17(13-24-25-20)14-26-7-9-27(10-8-26)19-11-15(12-22)5-6-23-19/h15-20,23-25H,1-11,13-14H2.
What are the key properties of 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile?
2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile has a molecular weight of 378.54 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 140544421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).