[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C26H22F3N3O2 — CID 59766734

IUPAC[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C#CC(O)c3ccccc3)cn2)CC1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)22-9-5-4-8-21(22)25(34)32-16-14-31(15-17-32)24-13-11-19(18-30-24)10-12-23(33)20-6-2-1-3-7-20/h1-9,11,13,18,23,33H,14-17H2
InChIKeyHKGKPALCWQGZKH-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.15
Rot. Bonds3

About [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 59766734) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID59766734
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C#CC(O)c3ccccc3)cn2)CC1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)22-9-5-4-8-21(22)25(34)32-16-14-31(15-17-32)24-13-11-19(18-30-24)10-12-23(33)20-6-2-1-3-7-20/h1-9,11,13,18,23,33H,14-17H2
InChIKeyHKGKPALCWQGZKH-UHFFFAOYSA-N
XLogP4.15
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[2-(1-hydroxycyclopentyl)ethynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766766
[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766780
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone
CID 25024181
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766814
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766793
3-phenyl-N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]propanamide
CID 11488539
2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 68740181
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 141143818
1-(1-phenylethyl)-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
CID 69267018

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 59766734) is [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C#CC(O)c3ccccc3)cn2)CC1.
What is the InChIKey of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is HKGKPALCWQGZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)22-9-5-4-8-21(22)25(34)32-16-14-31(15-17-32)24-13-11-19(18-30-24)10-12-23(33)20-6-2-1-3-7-20/h1-9,11,13,18,23,33H,14-17H2.
What are the key properties of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 465.48 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59766734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).