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

C22H31ClF3N3O3 — CID 87661563

IUPAC3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCNC1CCC(O)CC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3.ClH/c23-22(24,25)17-3-1-2-16(14-17)15-31-27-19-9-12-28(13-10-19)21(30)8-11-26-18-4-6-20(29)7-5-18;/h1-3,14,18,20,26,29H,4-13,15H2;1H
InChIKeyZHMXIRCQXHLTGX-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.91
Rot. Bonds7

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

3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 87661563) has the molecular formula C22H31ClF3N3O3 and a molecular weight of 477.96 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID87661563
Molecular FormulaC22H31ClF3N3O3
Molecular Weight477.96 g/mol
Exact Mass477.20
IUPAC Name3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCNC1CCC(O)CC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3.ClH/c23-22(24,25)17-3-1-2-16(14-17)15-31-27-19-9-12-28(13-10-19)21(30)8-11-26-18-4-6-20(29)7-5-18;/h1-3,14,18,20,26,29H,4-13,15H2;1H
InChIKeyZHMXIRCQXHLTGX-UHFFFAOYSA-N
XLogP3.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
CID 87661086
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
CID 87660268
1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
CID 86636704
tert-butyl N-[(3S)-5-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-3-yl]carbamate
CID 86636701
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
CID 58378614
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
CID 87367729
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
CID 2765011
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-ol
CID 147053798
4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
CID 122030753
(2R,5R)-N,5-dihydroxy-1-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-2-carboxamide
CID 101172333

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (CID 87661563) is 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCNC1CCC(O)CC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is ZHMXIRCQXHLTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3.ClH/c23-22(24,25)17-3-1-2-16(14-17)15-31-27-19-9-12-28(13-10-19)21(30)8-11-26-18-4-6-20(29)7-5-18;/h1-3,14,18,20,26,29H,4-13,15H2;1H.
What are the key properties of 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 477.96 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 87661563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).