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

C26H22F3N3O2 — CID 25024181

IUPAC[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc(C#CC(O)c3ccccc3)cn2)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)22-16-20(8-9-21(22)25(34)32-14-12-30-13-15-32)23-10-6-18(17-31-23)7-11-24(33)19-4-2-1-3-5-19/h1-6,8-10,16-17,24,30,33H,12-15H2
InChIKeyOCZYREUOQQPIPE-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.90
Rot. Bonds3

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

[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone (PubChem CID 25024181) 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]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone
PubChem CID25024181
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc(C#CC(O)c3ccccc3)cn2)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)22-16-20(8-9-21(22)25(34)32-14-12-30-13-15-32)23-10-6-18(17-31-23)7-11-24(33)19-4-2-1-3-5-19/h1-6,8-10,16-17,24,30,33H,12-15H2
InChIKeyOCZYREUOQQPIPE-UHFFFAOYSA-N
XLogP3.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone (CID 25024181) is [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(-c2ccc(C#CC(O)c3ccccc3)cn2)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is OCZYREUOQQPIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)22-16-20(8-9-21(22)25(34)32-14-12-30-13-15-32)23-10-6-18(17-31-23)7-11-24(33)19-4-2-1-3-5-19/h1-6,8-10,16-17,24,30,33H,12-15H2.
What are the key properties of [4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone?
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone has a molecular weight of 465.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 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]-2-(trifluoromethyl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 25024181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).