3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride

C28H35ClF3N3O2 — CID 87661086

IUPAC3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H34F3N3O2.ClH/c29-28(30,31)25-8-4-7-24(20-25)21-36-32-26-11-17-34(18-12-26)27(35)13-16-33-14-9-23(10-15-33)19-22-5-2-1-3-6-22;/h1-8,20,23H,9-19,21H2;1H
InChIKeyDMHVVQAMRPICLO-UHFFFAOYSA-N
MW538.05 g/mol
LogP5.97
Rot. Bonds8

About 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride

3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 87661086) has the molecular formula C28H35ClF3N3O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID87661086
Molecular FormulaC28H35ClF3N3O2
Molecular Weight538.05 g/mol
Exact Mass537.24
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H34F3N3O2.ClH/c29-28(30,31)25-8-4-7-24(20-25)21-36-32-26-11-17-34(18-12-26)27(35)13-16-33-14-9-23(10-15-33)19-22-5-2-1-3-6-22;/h1-8,20,23H,9-19,21H2;1H
InChIKeyDMHVVQAMRPICLO-UHFFFAOYSA-N
XLogP5.97
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661563
1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
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CID 135872403
4-benzyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 23294464
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-ol
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tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate
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5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one
CID 69247813
3-(4-benzylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109032580
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 51343487
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (CID 87661086) is 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is DMHVVQAMRPICLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2.ClH/c29-28(30,31)25-8-4-7-24(20-25)21-36-32-26-11-17-34(18-12-26)27(35)13-16-33-14-9-23(10-15-33)19-22-5-2-1-3-6-22;/h1-8,20,23H,9-19,21H2;1H.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 538.05 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 87661086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).