1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

C26H31ClF3NO2 — CID 59277657

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESCC1CCN(CC(O)C2(c3ccc(Cl)cc3)CCC2)CC1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31ClF3NO2/c1-18-11-14-31(15-19(18)17-33-23-9-5-21(6-10-23)26(28,29)30)16-24(32)25(12-2-13-25)20-3-7-22(27)8-4-20/h3-10,18-19,24,32H,2,11-17H2,1H3
InChIKeyYBCHXAYMZGJTNY-UHFFFAOYSA-N
MW481.99 g/mol
LogP6.18
Rot. Bonds7

About 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (PubChem CID 59277657) has the molecular formula C26H31ClF3NO2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
PubChem CID59277657
Molecular FormulaC26H31ClF3NO2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESCC1CCN(CC(O)C2(c3ccc(Cl)cc3)CCC2)CC1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31ClF3NO2/c1-18-11-14-31(15-19(18)17-33-23-9-5-21(6-10-23)26(28,29)30)16-24(32)25(12-2-13-25)20-3-7-22(27)8-4-20/h3-10,18-19,24,32H,2,11-17H2,1H3
InChIKeyYBCHXAYMZGJTNY-UHFFFAOYSA-N
XLogP6.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (CID 59277657) is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is CC1CCN(CC(O)C2(c3ccc(Cl)cc3)CCC2)CC1COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The InChIKey is YBCHXAYMZGJTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3NO2/c1-18-11-14-31(15-19(18)17-33-23-9-5-21(6-10-23)26(28,29)30)16-24(32)25(12-2-13-25)20-3-7-22(27)8-4-20/h3-10,18-19,24,32H,2,11-17H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol has a molecular weight of 481.99 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 59277657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).