(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H22F3NO2 — CID 122185105

IUPAC(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(CN2CCCCC2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c23-22(24,25)19-8-6-17(7-9-19)20(27)10-4-16-5-11-21(28)18(14-16)15-26-12-2-1-3-13-26/h4-11,14,28H,1-3,12-13,15H2/b10-4+
InChIKeyYCTHBULFCPILPY-ONNFQVAWSA-N
MW389.42 g/mol
LogP5.29
Rot. Bonds5

About (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 122185105) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID122185105
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(CN2CCCCC2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c23-22(24,25)19-8-6-17(7-9-19)20(27)10-4-16-5-11-21(28)18(14-16)15-26-12-2-1-3-13-26/h4-11,14,28H,1-3,12-13,15H2/b10-4+
InChIKeyYCTHBULFCPILPY-ONNFQVAWSA-N
XLogP5.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54754558
2-(piperidin-1-ylmethyl)-4-[3-[4-(trifluoromethyl)phenyl]propyl]phenol;hydrochloride
CID 122184324
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 46241970
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-1-(2-hydroxy-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10733419
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
[3-(pyrrolidin-1-ylmethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 24724815

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 122185105) is (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(CN2CCCCC2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is YCTHBULFCPILPY-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H22F3NO2/c23-22(24,25)19-8-6-17(7-9-19)20(27)10-4-16-5-11-21(28)18(14-16)15-26-12-2-1-3-13-26/h4-11,14,28H,1-3,12-13,15H2/b10-4+.
What are the key properties of (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 389.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 122185105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).