5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one

C25H30F3N3O2 — CID 173316646

IUPAC5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
SMILESNCCON=C(c1ccccc1)C(CCC(=O)c1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)21-11-9-19(10-12-21)23(32)14-13-22(31-16-5-2-6-17-31)24(30-33-18-15-29)20-7-3-1-4-8-20/h1,3-4,7-12,22H,2,5-6,13-18,29H2
InChIKeyTXDDGDPDNHTCMO-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.90
Rot. Bonds10

About 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one

5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 173316646) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID173316646
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
SMILESNCCON=C(c1ccccc1)C(CCC(=O)c1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)21-11-9-19(10-12-21)23(32)14-13-22(31-16-5-2-6-17-31)24(30-33-18-15-29)20-7-3-1-4-8-20/h1,3-4,7-12,22H,2,5-6,13-18,29H2
InChIKeyTXDDGDPDNHTCMO-UHFFFAOYSA-N
XLogP4.90
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethoxyimino)-1,5-diphenyl-4-piperidin-1-ylpentan-1-one
CID 173316796
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504
CID 175394574
CID 175394574
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
CID 161391832
CID 161391832
2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 21467438
1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one (CID 173316646) is 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one is NCCON=C(c1ccccc1)C(CCC(=O)c1ccc(C(F)(F)F)cc1)N1CCCCC1.
What is the InChIKey of 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is TXDDGDPDNHTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-25(27,28)21-11-9-19(10-12-21)23(32)14-13-22(31-16-5-2-6-17-31)24(30-33-18-15-29)20-7-3-1-4-8-20/h1,3-4,7-12,22H,2,5-6,13-18,29H2.
What are the key properties of 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 461.53 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxyimino)-5-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 173316646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).