2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol

C27H28F3N3O — CID 42483502

About 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol

2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol (PubChem CID 42483502) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
• PubChem CID: 42483502
• Molecular Formula: C27H28F3N3O
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1ccc(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C27H28F3N3O/c1-26(2,34)13-10-19-6-8-20(9-7-19)18-33-14-11-21(12-15-33)25-24(17-31-32-25)22-4-3-5-23(16-22)27(28,29)30/h3-9,16-17,21,34H,11-12,14-15,18H2,1-2H3,(H,31,32)
• InChIKey: ZIMHFKRCUZTXGE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.60
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-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?

The IUPAC name of 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol (CID 42483502) is 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol.

What is the SMILES notation for 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?

The canonical SMILES for 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?

The InChIKey is ZIMHFKRCUZTXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O/c1-26(2,34)13-10-19-6-8-20(9-7-19)18-33-14-11-21(12-15-33)25-24(17-31-32-25)22-4-3-5-23(16-22)27(28,29)30/h3-9,16-17,21,34H,11-12,14-15,18H2,1-2H3,(H,31,32).

What are the key properties of 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?

2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol has a molecular weight of 467.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 42483502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).