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

C26H31ClF3NO2 — CID 24945596

IUPAC(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESC[C@H]1[C@H](COc2ccc(C(F)(F)F)cc2)CCCN1C[C@H](O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClF3NO2/c1-18-19(17-33-23-11-7-21(8-12-23)26(28,29)30)4-2-15-31(18)16-24(32)25(13-3-14-25)20-5-9-22(27)10-6-20/h5-12,18-19,24,32H,2-4,13-17H2,1H3/t18-,19-,24-/m0/s1
InChIKeyLWABMPWOUUZVGG-JXQFQVJHSA-N
MW481.99 g/mol
LogP6.32
Rot. Bonds7

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

(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (PubChem CID 24945596) has the molecular formula C26H31ClF3NO2 and a molecular weight of 481.99 g/mol. Its IUPAC name is (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
PubChem CID24945596
Molecular FormulaC26H31ClF3NO2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESC[C@H]1[C@H](COc2ccc(C(F)(F)F)cc2)CCCN1C[C@H](O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClF3NO2/c1-18-19(17-33-23-11-7-21(8-12-23)26(28,29)30)4-2-15-31(18)16-24(32)25(13-3-14-25)20-5-9-22(27)10-6-20/h5-12,18-19,24,32H,2-4,13-17H2,1H3/t18-,19-,24-/m0/s1
InChIKeyLWABMPWOUUZVGG-JXQFQVJHSA-N
XLogP6.32
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 ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(p-Fluorophenoxy)-propyl]-4-(p-chlorophenyl)-4-hydroxypiperidine
CID 21527771
{3-(3-chlorobenzyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
CID 16188141
[1-[2-(4-Chlorophenyl)-1-methylethyl]-4-(4-methoxybenzyl)piperidin-4-yl]methanol
CID 16189100
4-(4-Chloro-phenyl)-1-(3-phenoxy-propyl)-piperidin-4-ol
CID 11674616
4-(4-Chloro-3-(trifluoromethyl)phenyl)-1-(2-hydroxy-3-phenoxypropyl)piperidin-4-ol
CID 25116653
1-[4-[3-(4-Chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(3-fluorophenyl)butan-2-ol
CID 176308236
1-((R)-3-(4-Fluorophenoxy)-2-hydroxypropyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 45268046
1-((S)-3-(2,6-Dimethylphenoxy)-2-hydroxypropyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 45268051
1-((R)-3-(4-Chlorophenoxy)-2-hydroxypropyl)-4-(3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 45268053
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxy-propyl]piperidin-4-ol
CID 45268980
1-((R)-3-(2,6-Dimethylphenoxy)-2-hydroxypropyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 45269782
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2S)-3-(4-fluorophenoxy)-2-hydroxy-propyl]piperidin-4-ol
CID 45270605

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The IUPAC name of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (CID 24945596) is (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is C[C@H]1[C@H](COc2ccc(C(F)(F)F)cc2)CCCN1C[C@H](O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The InChIKey is LWABMPWOUUZVGG-JXQFQVJHSA-N. The full InChI is InChI=1S/C26H31ClF3NO2/c1-18-19(17-33-23-11-7-21(8-12-23)26(28,29)30)4-2-15-31(18)16-24(32)25(13-3-14-25)20-5-9-22(27)10-6-20/h5-12,18-19,24,32H,2-4,13-17H2,1H3/t18-,19-,24-/m0/s1.
What are the key properties of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol has a molecular weight of 481.99 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2S,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 24945596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).