3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol

C21H24F3NO5 — CID 152737986

IUPAC3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H24F3NO5/c22-21(23,24)30-20-7-5-18(6-8-20)29-19-9-11-25(12-10-19)15-1-3-17(4-2-15)28-14-16(27)13-26/h1-8,16,19,26-27H,9-14H2
InChIKeyZYZWSDJUXJYYLH-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.37
Rot. Bonds8

About 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol

3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol (PubChem CID 152737986) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol
PubChem CID152737986
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H24F3NO5/c22-21(23,24)30-20-7-5-18(6-8-20)29-19-9-11-25(12-10-19)15-1-3-17(4-2-15)28-14-16(27)13-26/h1-8,16,19,26-27H,9-14H2
InChIKeyZYZWSDJUXJYYLH-UHFFFAOYSA-N
XLogP3.37
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol
CID 70874841
[(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate
CID 53345567
2-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
CID 70873529
(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one
CID 44511500
4-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]pyridine
CID 18357038
[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
CID 160754664
6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
CID 89158031
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenol
CID 70874455
[4-[2-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415565
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
6-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 91404096

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol (CID 152737986) is 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol is OCC(O)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol?
The InChIKey is ZYZWSDJUXJYYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5/c22-21(23,24)30-20-7-5-18(6-8-20)29-19-9-11-25(12-10-19)15-1-3-17(4-2-15)28-14-16(27)13-26/h1-8,16,19,26-27H,9-14H2.
What are the key properties of 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol?
3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol has a molecular weight of 427.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 152737986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).