2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol

C24H26F3N3O2 — CID 45252066

IUPAC2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)c1O
InChIInChI=1S/C24H26F3N3O2/c1-2-32-21-10-4-7-18(23(21)31)15-30-11-5-8-17(14-30)22-20(13-28-29-22)16-6-3-9-19(12-16)24(25,26)27/h3-4,6-7,9-10,12-13,17,31H,2,5,8,11,14-15H2,1H3,(H,28,29)
InChIKeyQURBKXHDSIQEOM-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.58
Rot. Bonds6

About 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol

2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol (PubChem CID 45252066) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
PubChem CID45252066
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
SMILESCCOc1cccc(CN2CCCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)c1O
InChIInChI=1S/C24H26F3N3O2/c1-2-32-21-10-4-7-18(23(21)31)15-30-11-5-8-17(14-30)22-20(13-28-29-22)16-6-3-9-19(12-16)24(25,26)27/h3-4,6-7,9-10,12-13,17,31H,2,5,8,11,14-15H2,1H3,(H,28,29)
InChIKeyQURBKXHDSIQEOM-UHFFFAOYSA-N
XLogP5.58
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol (CID 45252066) is 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol is CCOc1cccc(CN2CCCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)c1O.
What is the InChIKey of 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is QURBKXHDSIQEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-2-32-21-10-4-7-18(23(21)31)15-30-11-5-8-17(14-30)22-20(13-28-29-22)16-6-3-9-19(12-16)24(25,26)27/h3-4,6-7,9-10,12-13,17,31H,2,5,8,11,14-15H2,1H3,(H,28,29).
What are the key properties of 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 445.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45252066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).