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

C21H37F4N5 — CID 140544423

IUPAC4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine
SMILESCC1CN(CC2CNNC2C2CCC(F)CC2)CCN1C1CCC(C(F)(F)F)CN1
InChIInChI=1S/C21H37F4N5/c1-14-12-29(8-9-30(14)19-7-4-17(11-26-19)21(23,24)25)13-16-10-27-28-20(16)15-2-5-18(22)6-3-15/h14-20,26-28H,2-13H2,1H3
InChIKeyFEJLCZJBTKJQMM-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.50
Rot. Bonds4

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

4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine (PubChem CID 140544423) has the molecular formula C21H37F4N5 and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine.

Molecular Properties

Compound Name4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine
PubChem CID140544423
Molecular FormulaC21H37F4N5
Molecular Weight435.55 g/mol
Exact Mass435.30
IUPAC Name4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine
SMILESCC1CN(CC2CNNC2C2CCC(F)CC2)CCN1C1CCC(C(F)(F)F)CN1
InChIInChI=1S/C21H37F4N5/c1-14-12-29(8-9-30(14)19-7-4-17(11-26-19)21(23,24)25)13-16-10-27-28-20(16)15-2-5-18(22)6-3-15/h14-20,26-28H,2-13H2,1H3
InChIKeyFEJLCZJBTKJQMM-UHFFFAOYSA-N
XLogP2.50
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
The IUPAC name of 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine (CID 140544423) is 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine.
What is the SMILES notation for 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
The canonical SMILES for 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine is CC1CN(CC2CNNC2C2CCC(F)CC2)CCN1C1CCC(C(F)(F)F)CN1.
What is the InChIKey of 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
The InChIKey is FEJLCZJBTKJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F4N5/c1-14-12-29(8-9-30(14)19-7-4-17(11-26-19)21(23,24)25)13-16-10-27-28-20(16)15-2-5-18(22)6-3-15/h14-20,26-28H,2-13H2,1H3.
What are the key properties of 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine has a molecular weight of 435.55 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine is sourced from PubChem (CID 140544423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).