1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine

C21H36F4N4 — CID 140544431

IUPAC1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine
SMILESFC1CCC(C2NNCC2CN2CCN(C3CCCC(C(F)(F)F)C3)CC2)CC1
InChIInChI=1S/C21H36F4N4/c22-18-6-4-15(5-7-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-3-1-2-17(12-19)21(23,24)25/h15-20,26-27H,1-14H2
InChIKeyUKJWTEJRRVCZKM-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.35
Rot. Bonds4

About 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine

1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine (PubChem CID 140544431) has the molecular formula C21H36F4N4 and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine.

Molecular Properties

Compound Name1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine
PubChem CID140544431
Molecular FormulaC21H36F4N4
Molecular Weight420.54 g/mol
Exact Mass420.29
IUPAC Name1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine
SMILESFC1CCC(C2NNCC2CN2CCN(C3CCCC(C(F)(F)F)C3)CC2)CC1
InChIInChI=1S/C21H36F4N4/c22-18-6-4-15(5-7-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-3-1-2-17(12-19)21(23,24)25/h15-20,26-27H,1-14H2
InChIKeyUKJWTEJRRVCZKM-UHFFFAOYSA-N
XLogP3.35
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine?
The IUPAC name of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine (CID 140544431) is 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine.
What is the SMILES notation for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine?
The canonical SMILES for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine is FC1CCC(C2NNCC2CN2CCN(C3CCCC(C(F)(F)F)C3)CC2)CC1.
What is the InChIKey of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine?
The InChIKey is UKJWTEJRRVCZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F4N4/c22-18-6-4-15(5-7-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-3-1-2-17(12-19)21(23,24)25/h15-20,26-27H,1-14H2.
What are the key properties of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine?
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine has a molecular weight of 420.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine is sourced from PubChem (CID 140544431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).