2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C₂₆H₂₂ClF₆N₃O — CID 171779184

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779184) has the molecular formula C₂₆H₂₂ClF₆N₃O and a molecular weight of 541.92 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 171779184
• Molecular Formula: C₂₆H₂₂ClF₆N₃O
• Molecular Weight: 541.92 g/mol
• Exact Mass: 541.14
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCCCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H22ClF6N3O/c27-20-10-8-17(14-19(20)25(28,29)30)23-16(6-2-5-13-36-11-3-1-4-12-36)7-9-18(24(23)37)21-15-22(35-34-21)26(31,32)33/h7-10,14-15,37H,1,3-5,11-13H2,(H,34,35)
• InChIKey: SLYYYFYZXWHQKV-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.92
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779184) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCCCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The InChIKey is SLYYYFYZXWHQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6N3O/c27-20-10-8-17(14-19(20)25(28,29)30)23-16(6-2-5-13-36-11-3-1-4-12-36)7-9-18(24(23)37)21-15-22(35-34-21)26(31,32)33/h7-10,14-15,37H,1,3-5,11-13H2,(H,34,35).

What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 541.92 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171779184 — identifiers, structure, computed properties (public domain)

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