1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine

C22H39F4N5 — CID 140544405

IUPAC1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
SMILESCC1CN(C2CCC(C(F)(F)F)CN2)CC(C)N1CC1CNNC1C1CCC(F)CC1
InChIInChI=1S/C22H39F4N5/c1-14-11-30(20-8-5-18(10-27-20)22(24,25)26)12-15(2)31(14)13-17-9-28-29-21(17)16-3-6-19(23)7-4-16/h14-21,27-29H,3-13H2,1-2H3
InChIKeyQCRHLGSOGONOCQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.89
Rot. Bonds4

About 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine

1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine (PubChem CID 140544405) has the molecular formula C22H39F4N5 and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine.

Molecular Properties

Compound Name1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
PubChem CID140544405
Molecular FormulaC22H39F4N5
Molecular Weight449.58 g/mol
Exact Mass449.31
IUPAC Name1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
SMILESCC1CN(C2CCC(C(F)(F)F)CN2)CC(C)N1CC1CNNC1C1CCC(F)CC1
InChIInChI=1S/C22H39F4N5/c1-14-11-30(20-8-5-18(10-27-20)22(24,25)26)12-15(2)31(14)13-17-9-28-29-21(17)16-3-6-19(23)7-4-16/h14-21,27-29H,3-13H2,1-2H3
InChIKeyQCRHLGSOGONOCQ-UHFFFAOYSA-N
XLogP2.89
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
The IUPAC name of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine (CID 140544405) is 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine.
What is the SMILES notation for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
The canonical SMILES for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine is CC1CN(C2CCC(C(F)(F)F)CN2)CC(C)N1CC1CNNC1C1CCC(F)CC1.
What is the InChIKey of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
The InChIKey is QCRHLGSOGONOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F4N5/c1-14-11-30(20-8-5-18(10-27-20)22(24,25)26)12-15(2)31(14)13-17-9-28-29-21(17)16-3-6-19(23)7-4-16/h14-21,27-29H,3-13H2,1-2H3.
What are the key properties of 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine?
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine has a molecular weight of 449.58 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine is sourced from PubChem (CID 140544405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).