4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol

C22H22ClF6NO3 — CID 56664244

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22ClF6NO3/c23-19-6-3-15(11-18(19)22(27,28)29)20(32)7-9-30(10-8-20)12-16(31)13-33-17-4-1-14(2-5-17)21(24,25)26/h1-6,11,16,31-32H,7-10,12-13H2
InChIKeyITPKSFPOKCAQLA-UHFFFAOYSA-N
MW497.86 g/mol
LogP5.10
Rot. Bonds6

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol (PubChem CID 56664244) has the molecular formula C22H22ClF6NO3 and a molecular weight of 497.86 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
PubChem CID56664244
Molecular FormulaC22H22ClF6NO3
Molecular Weight497.86 g/mol
Exact Mass497.12
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22ClF6NO3/c23-19-6-3-15(11-18(19)22(27,28)29)20(32)7-9-30(10-8-20)12-16(31)13-33-17-4-1-14(2-5-17)21(24,25)26/h1-6,11,16,31-32H,7-10,12-13H2
InChIKeyITPKSFPOKCAQLA-UHFFFAOYSA-N
XLogP5.10
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol with MolForge

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Related Compounds

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
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 4991432
(2R)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 71570780
1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 53322618
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 162639555
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501544
1-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 118131567

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol (CID 56664244) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol is OC(COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol?
The InChIKey is ITPKSFPOKCAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF6NO3/c23-19-6-3-15(11-18(19)22(27,28)29)20(32)7-9-30(10-8-20)12-16(31)13-33-17-4-1-14(2-5-17)21(24,25)26/h1-6,11,16,31-32H,7-10,12-13H2.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol has a molecular weight of 497.86 g/mol, XLogP of 5.10, 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-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 56664244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).