[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine

C21H38F4N6 — CID 140544461

IUPAC[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine
SMILESNCC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C21H38F4N6/c22-18-3-1-14(9-15(18)10-26)20-16(11-28-29-20)13-30-5-7-31(8-6-30)19-4-2-17(12-27-19)21(23,24)25/h14-20,27-29H,1-13,26H2
InChIKeyHVXLZLHHCDZZRF-UHFFFAOYSA-N
MW450.57 g/mol
LogP1.30
Rot. Bonds5

About [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine

[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine (PubChem CID 140544461) has the molecular formula C21H38F4N6 and a molecular weight of 450.57 g/mol. Its IUPAC name is [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine
PubChem CID140544461
Molecular FormulaC21H38F4N6
Molecular Weight450.57 g/mol
Exact Mass450.31
IUPAC Name[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine
SMILESNCC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C21H38F4N6/c22-18-3-1-14(9-15(18)10-26)20-16(11-28-29-20)13-30-5-7-31(8-6-30)19-4-2-17(12-27-19)21(23,24)25/h14-20,27-29H,1-13,26H2
InChIKeyHVXLZLHHCDZZRF-UHFFFAOYSA-N
XLogP1.30
TPSA68.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(cyclohexylmethyl)pyrazolidin-4-yl]-2-N-[(1S)-1-(4-fluorocyclohexyl)ethyl]-6-N-piperazin-2-ylpiperidine-2,6-diamine
CID 89952061
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544405
1-(3-Chloropiperidin-2-yl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
CID 140544408
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544410
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-piperazin-2-ylpiperazine
CID 140544412
1-(5-Chloropiperidin-2-yl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
CID 140544416
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-methylpiperidin-2-yl)piperazine
CID 140544418
2-[4-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-4-carbonitrile
CID 140544421
4-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544423
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-piperidin-2-ylpiperazine
CID 140544428
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine
CID 140544431
2-Fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile
CID 140544432

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine?
The IUPAC name of [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine (CID 140544461) is [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine.
What is the SMILES notation for [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine?
The canonical SMILES for [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine is NCC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F.
What is the InChIKey of [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine?
The InChIKey is HVXLZLHHCDZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F4N6/c22-18-3-1-14(9-15(18)10-26)20-16(11-28-29-20)13-30-5-7-31(8-6-30)19-4-2-17(12-27-19)21(23,24)25/h14-20,27-29H,1-13,26H2.
What are the key properties of [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine?
[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine has a molecular weight of 450.57 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methanamine is sourced from PubChem (CID 140544461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).