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

C21H34F4N6 — CID 140544432

IUPAC2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C21H34F4N6/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,1-9,11-13H2
InChIKeyAYTPOKXXMLXMIM-UHFFFAOYSA-N
MW446.54 g/mol
LogP1.86
Rot. Bonds4

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

2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile (PubChem CID 140544432) has the molecular formula C21H34F4N6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile
PubChem CID140544432
Molecular FormulaC21H34F4N6
Molecular Weight446.54 g/mol
Exact Mass446.28
IUPAC Name2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C21H34F4N6/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,1-9,11-13H2
InChIKeyAYTPOKXXMLXMIM-UHFFFAOYSA-N
XLogP1.86
TPSA66.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]cyclohexane-1-carbonitrile?
The IUPAC name of 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile (CID 140544432) is 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile is N#CC1CC(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]cyclohexane-1-carbonitrile?
The InChIKey is AYTPOKXXMLXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F4N6/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,1-9,11-13H2.
What are the key properties of 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile?
2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carbonitrile has a molecular weight of 446.54 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 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]cyclohexane-1-carbonitrile is sourced from PubChem (CID 140544432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).