(NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine

C22H39F3N6O — CID 140544424

IUPAC(NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)C1CCC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CC1
InChIInChI=1S/C22H39F3N6O/c1-15(29-32)16-2-4-17(5-3-16)21-18(12-27-28-21)14-30-8-10-31(11-9-30)20-7-6-19(13-26-20)22(23,24)25/h16-21,26-28,32H,2-14H2,1H3/b29-15+
InChIKeyBCQPUPZOPODYRT-WKULSOCRSA-N
MW460.59 g/mol
LogP2.24
Rot. Bonds5

About (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine (PubChem CID 140544424) has the molecular formula C22H39F3N6O and a molecular weight of 460.59 g/mol. Its IUPAC name is (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine
PubChem CID140544424
Molecular FormulaC22H39F3N6O
Molecular Weight460.59 g/mol
Exact Mass460.31
IUPAC Name(NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)C1CCC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CC1
InChIInChI=1S/C22H39F3N6O/c1-15(29-32)16-2-4-17(5-3-16)21-18(12-27-28-21)14-30-8-10-31(11-9-30)20-7-6-19(13-26-20)22(23,24)25/h16-21,26-28,32H,2-14H2,1H3/b29-15+
InChIKeyBCQPUPZOPODYRT-WKULSOCRSA-N
XLogP2.24
TPSA75.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine (CID 140544424) is (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine is C/C(=N\O)C1CCC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CC1.
What is the InChIKey of (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine?
The InChIKey is BCQPUPZOPODYRT-WKULSOCRSA-N. The full InChI is InChI=1S/C22H39F3N6O/c1-15(29-32)16-2-4-17(5-3-16)21-18(12-27-28-21)14-30-8-10-31(11-9-30)20-7-6-19(13-26-20)22(23,24)25/h16-21,26-28,32H,2-14H2,1H3/b29-15+.
What are the key properties of (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine has a molecular weight of 460.59 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]ethylidene]hydroxylamine is sourced from PubChem (CID 140544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).