4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane

C25H33ClF3NO3 — CID 143169459

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane
SMILESCC.Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCO)c1C
InChIInChI=1S/C23H27ClF3NO3.C2H6/c1-15-16(2)21(31-12-11-29)6-3-17(15)14-28-9-7-22(30,8-10-28)18-4-5-20(24)19(13-18)23(25,26)27;1-2/h3-6,13,29-30H,7-12,14H2,1-2H3;1-2H3
InChIKeyAESJQYWKXQTJRJ-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.86
Rot. Bonds6

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane (PubChem CID 143169459) has the molecular formula C25H33ClF3NO3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane
PubChem CID143169459
Molecular FormulaC25H33ClF3NO3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane
SMILESCC.Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCO)c1C
InChIInChI=1S/C23H27ClF3NO3.C2H6/c1-15-16(2)21(31-12-11-29)6-3-17(15)14-28-9-7-22(30,8-10-28)18-4-5-20(24)19(13-18)23(25,26)27;1-2/h3-6,13,29-30H,7-12,14H2,1-2H3;1-2H3
InChIKeyAESJQYWKXQTJRJ-UHFFFAOYSA-N
XLogP5.86
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane with MolForge

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Related Compounds

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane
CID 143169558
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]methyl]piperidin-4-ol
CID 58588621
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
CID 58589153
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]methyl]piperidin-4-ol
CID 58589195
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3579993
1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 45268977
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 162639555
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 56664244
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885
1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 53322618

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane (CID 143169459) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane is CC.Cc1c(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)ccc(OCCO)c1C.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?
The InChIKey is AESJQYWKXQTJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3NO3.C2H6/c1-15-16(2)21(31-12-11-29)6-3-17(15)14-28-9-7-22(30,8-10-28)18-4-5-20(24)19(13-18)23(25,26)27;1-2/h3-6,13,29-30H,7-12,14H2,1-2H3;1-2H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane has a molecular weight of 487.99 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]methyl]piperidin-4-ol;ethane is sourced from PubChem (CID 143169459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).