3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one

C22H30F3N3O2 — CID 89125451

IUPAC3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
SMILESO=C(CCNC1CCCCC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)18-6-4-5-17(15-18)16-30-27-20-10-13-28(14-11-20)21(29)9-12-26-19-7-2-1-3-8-19/h4-6,15,19,26H,1-3,7-14,16H2
InChIKeyZNIDQBIVHMSIAA-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.51
Rot. Bonds7

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

3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one (PubChem CID 89125451) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
PubChem CID89125451
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
SMILESO=C(CCNC1CCCCC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)18-6-4-5-17(15-18)16-30-27-20-10-13-28(14-11-20)21(29)9-12-26-19-7-2-1-3-8-19/h4-6,15,19,26H,1-3,7-14,16H2
InChIKeyZNIDQBIVHMSIAA-UHFFFAOYSA-N
XLogP4.51
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one (CID 89125451) is 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one is O=C(CCNC1CCCCC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one?
The InChIKey is ZNIDQBIVHMSIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c23-22(24,25)18-6-4-5-17(15-18)16-30-27-20-10-13-28(14-11-20)21(29)9-12-26-19-7-2-1-3-8-19/h4-6,15,19,26H,1-3,7-14,16H2.
What are the key properties of 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one?
3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one has a molecular weight of 425.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 89125451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).