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

C22H26F3NO3 — CID 21396191

IUPAC1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol
SMILESCC(O)(COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)CN1CCCC(O)C1
InChIInChI=1S/C22H26F3NO3/c1-21(28,14-26-12-2-3-19(27)13-26)15-29-20-10-6-17(7-11-20)16-4-8-18(9-5-16)22(23,24)25/h4-11,19,27-28H,2-3,12-15H2,1H3
InChIKeyBPSWEDOETVLUDJ-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.96
Rot. Bonds6

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

1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol (PubChem CID 21396191) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol
PubChem CID21396191
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol
SMILESCC(O)(COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)CN1CCCC(O)C1
InChIInChI=1S/C22H26F3NO3/c1-21(28,14-26-12-2-3-19(27)13-26)15-29-20-10-6-17(7-11-20)16-4-8-18(9-5-16)22(23,24)25/h4-11,19,27-28H,2-3,12-15H2,1H3
InChIKeyBPSWEDOETVLUDJ-UHFFFAOYSA-N
XLogP3.96
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol?
The IUPAC name of 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol (CID 21396191) is 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol.
What is the SMILES notation for 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol?
The canonical SMILES for 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol is CC(O)(COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)CN1CCCC(O)C1.
What is the InChIKey of 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol?
The InChIKey is BPSWEDOETVLUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-21(28,14-26-12-2-3-19(27)13-26)15-29-20-10-6-17(7-11-20)16-4-8-18(9-5-16)22(23,24)25/h4-11,19,27-28H,2-3,12-15H2,1H3.
What are the key properties of 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol?
1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol has a molecular weight of 409.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]piperidin-3-ol is sourced from PubChem (CID 21396191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).