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

C25H29ClF3NO2 — CID 58737557

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESOC(CN1CCC[C@@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H29ClF3NO2/c26-21-8-4-19(5-9-21)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-22-10-6-20(7-11-22)25(27,28)29/h4-11,18,23,31H,1-3,12-17H2/t18-,23?/m1/s1
InChIKeyUCSLSNRKIZBQTJ-FKSKYRLFSA-N
MW467.96 g/mol
LogP5.93
Rot. Bonds7

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

1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (PubChem CID 58737557) has the molecular formula C25H29ClF3NO2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
PubChem CID58737557
Molecular FormulaC25H29ClF3NO2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESOC(CN1CCC[C@@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H29ClF3NO2/c26-21-8-4-19(5-9-21)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-22-10-6-20(7-11-22)25(27,28)29/h4-11,18,23,31H,1-3,12-17H2/t18-,23?/m1/s1
InChIKeyUCSLSNRKIZBQTJ-FKSKYRLFSA-N
XLogP5.93
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.93
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-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (CID 58737557) is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is OC(CN1CCC[C@@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The InChIKey is UCSLSNRKIZBQTJ-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H29ClF3NO2/c26-21-8-4-19(5-9-21)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-22-10-6-20(7-11-22)25(27,28)29/h4-11,18,23,31H,1-3,12-17H2/t18-,23?/m1/s1.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol has a molecular weight of 467.96 g/mol, XLogP of 5.93, 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-[(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 58737557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).