4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol

C24H30F3N3O2 — CID 51636167

IUPAC4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
SMILESCOc1ccc(O)c(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1
InChIInChI=1S/C24H30F3N3O2/c1-32-22-7-8-23(31)18(14-22)16-28-9-3-6-21(17-28)30-12-10-29(11-13-30)20-5-2-4-19(15-20)24(25,26)27/h2,4-5,7-8,14-15,21,31H,3,6,9-13,16-17H2,1H3/t21-/m1/s1
InChIKeyDSLMRCXEXGHJEU-OAQYLSRUSA-N
MW449.52 g/mol
LogP4.21
Rot. Bonds5

About 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol

4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol (PubChem CID 51636167) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
PubChem CID51636167
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
SMILESCOc1ccc(O)c(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1
InChIInChI=1S/C24H30F3N3O2/c1-32-22-7-8-23(31)18(14-22)16-28-9-3-6-21(17-28)30-12-10-29(11-13-30)20-5-2-4-19(15-20)24(25,26)27/h2,4-5,7-8,14-15,21,31H,3,6,9-13,16-17H2,1H3/t21-/m1/s1
InChIKeyDSLMRCXEXGHJEU-OAQYLSRUSA-N
XLogP4.21
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
CID 29025709
1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45217580
methyl 2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 95727046
methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride
CID 154893068
N-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 56913982
1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45248484
1-[(3R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 29255553
N,N-dimethyl-2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 95726698
1-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45171055
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
1-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45213688
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol (CID 51636167) is 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol is COc1ccc(O)c(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1.
What is the InChIKey of 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is DSLMRCXEXGHJEU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-32-22-7-8-23(31)18(14-22)16-28-9-3-6-21(17-28)30-12-10-29(11-13-30)20-5-2-4-19(15-20)24(25,26)27/h2,4-5,7-8,14-15,21,31H,3,6,9-13,16-17H2,1H3/t21-/m1/s1.
What are the key properties of 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol?
4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 449.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 51636167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).