N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide

C21H38F3N7O — CID 140544422

IUPACN'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide
SMILESN/C(=N\O)C1CCC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CC1
InChIInChI=1S/C21H38F3N7O/c22-21(23,24)17-5-6-18(26-12-17)31-9-7-30(8-10-31)13-16-11-27-28-19(16)14-1-3-15(4-2-14)20(25)29-32/h14-19,26-28,32H,1-13H2,(H2,25,29)
InChIKeyCLNNNCZQYYRQPS-UHFFFAOYSA-N
MW461.58 g/mol
LogP1.14
Rot. Bonds5

About N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide

N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide (PubChem CID 140544422) has the molecular formula C21H38F3N7O and a molecular weight of 461.58 g/mol. Its IUPAC name is N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide
PubChem CID140544422
Molecular FormulaC21H38F3N7O
Molecular Weight461.58 g/mol
Exact Mass461.31
IUPAC NameN'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide
SMILESN/C(=N\O)C1CCC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CC1
InChIInChI=1S/C21H38F3N7O/c22-21(23,24)17-5-6-18(26-12-17)31-9-7-30(8-10-31)13-16-11-27-28-19(16)14-1-3-15(4-2-14)20(25)29-32/h14-19,26-28,32H,1-13H2,(H2,25,29)
InChIKeyCLNNNCZQYYRQPS-UHFFFAOYSA-N
XLogP1.14
TPSA101.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide?
The IUPAC name of N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide (CID 140544422) is N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide is N/C(=N\O)C1CCC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CC1.
What is the InChIKey of N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide?
The InChIKey is CLNNNCZQYYRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3N7O/c22-21(23,24)17-5-6-18(26-12-17)31-9-7-30(8-10-31)13-16-11-27-28-19(16)14-1-3-15(4-2-14)20(25)29-32/h14-19,26-28,32H,1-13H2,(H2,25,29).
What are the key properties of N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide?
N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide has a molecular weight of 461.58 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboximidamide is sourced from PubChem (CID 140544422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).