(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one

C23H25F2NO — CID 166444954

IUPAC(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one
SMILESO=C(c1ccccc1)C(F)(F)C/C=C/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25F2NO/c24-23(25,22(27)21-11-5-2-6-12-21)15-7-10-19-13-16-26(17-14-19)18-20-8-3-1-4-9-20/h1-12,19H,13-18H2/b10-7+
InChIKeyPKLSDQZMRQCRAV-JXMROGBWSA-N
MW369.46 g/mol
LogP5.36
Rot. Bonds7

About (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one

(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one (PubChem CID 166444954) has the molecular formula C23H25F2NO and a molecular weight of 369.46 g/mol. Its IUPAC name is (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one
PubChem CID166444954
Molecular FormulaC23H25F2NO
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one
SMILESO=C(c1ccccc1)C(F)(F)C/C=C/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25F2NO/c24-23(25,22(27)21-11-5-2-6-12-21)15-7-10-19-13-16-26(17-14-19)18-20-8-3-1-4-9-20/h1-12,19H,13-18H2/b10-7+
InChIKeyPKLSDQZMRQCRAV-JXMROGBWSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-hydroxy-oxophosphanium
CID 175036276
3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
bis[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-oxophosphanium
CID 175036275
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 22247923
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one?
The IUPAC name of (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one (CID 166444954) is (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one.
What is the SMILES notation for (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one?
The canonical SMILES for (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one is O=C(c1ccccc1)C(F)(F)C/C=C/C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one?
The InChIKey is PKLSDQZMRQCRAV-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25F2NO/c24-23(25,22(27)21-11-5-2-6-12-21)15-7-10-19-13-16-26(17-14-19)18-20-8-3-1-4-9-20/h1-12,19H,13-18H2/b10-7+.
What are the key properties of (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one?
(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one has a molecular weight of 369.46 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one is sourced from PubChem (CID 166444954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).