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

C20H35FN6 — CID 140544436

IUPAC2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile
SMILESN#CC1CCCNC1N1CCN(CC2CNNC2C2CCC(F)CC2)CC1
InChIInChI=1S/C20H35FN6/c21-18-5-3-15(4-6-18)19-17(13-24-25-19)14-26-8-10-27(11-9-26)20-16(12-22)2-1-7-23-20/h15-20,23-25H,1-11,13-14H2
InChIKeyWLQLKKSYWZLHQX-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.07
Rot. Bonds4

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

2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile (PubChem CID 140544436) 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-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile
PubChem CID140544436
Molecular FormulaC20H35FN6
Molecular Weight378.54 g/mol
Exact Mass378.29
IUPAC Name2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile
SMILESN#CC1CCCNC1N1CCN(CC2CNNC2C2CCC(F)CC2)CC1
InChIInChI=1S/C20H35FN6/c21-18-5-3-15(4-6-18)19-17(13-24-25-19)14-26-8-10-27(11-9-26)20-16(12-22)2-1-7-23-20/h15-20,23-25H,1-11,13-14H2
InChIKeyWLQLKKSYWZLHQX-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-3-carbonitrile?
The IUPAC name of 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile (CID 140544436) is 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile?
The canonical SMILES for 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile is N#CC1CCCNC1N1CCN(CC2CNNC2C2CCC(F)CC2)CC1.
What is the InChIKey of 2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carbonitrile?
The InChIKey is WLQLKKSYWZLHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN6/c21-18-5-3-15(4-6-18)19-17(13-24-25-19)14-26-8-10-27(11-9-26)20-16(12-22)2-1-7-23-20/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-3-carbonitrile?
2-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-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-3-carbonitrile is sourced from PubChem (CID 140544436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).