[5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol

C29H31N3O3 — CID 143736489

IUPAC[5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESCCC1CCN(Cc2nc(C(O)(c3ccccc3)c3ccccc3)no2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C29H31N3O3/c1-2-22-18-19-32(20-26(22)34-25-16-10-5-11-17-25)21-27-30-28(31-35-27)29(33,23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,22,26,33H,2,18-21H2,1H3/t22?,26-/m0/s1
InChIKeyCBFJMLFNUOEYEO-XGCAABAXSA-N
MW469.59 g/mol
LogP5.03
Rot. Bonds8

About [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol

[5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (PubChem CID 143736489) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
PubChem CID143736489
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name[5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESCCC1CCN(Cc2nc(C(O)(c3ccccc3)c3ccccc3)no2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C29H31N3O3/c1-2-22-18-19-32(20-26(22)34-25-16-10-5-11-17-25)21-27-30-28(31-35-27)29(33,23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,22,26,33H,2,18-21H2,1H3/t22?,26-/m0/s1
InChIKeyCBFJMLFNUOEYEO-XGCAABAXSA-N
XLogP5.03
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (CID 143736489) is [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol is CCC1CCN(Cc2nc(C(O)(c3ccccc3)c3ccccc3)no2)C[C@@H]1Oc1ccccc1.
What is the InChIKey of [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The InChIKey is CBFJMLFNUOEYEO-XGCAABAXSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-22-18-19-32(20-26(22)34-25-16-10-5-11-17-25)21-27-30-28(31-35-27)29(33,23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,22,26,33H,2,18-21H2,1H3/t22?,26-/m0/s1.
What are the key properties of [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
[5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol has a molecular weight of 469.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-4-ethyl-3-phenoxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 143736489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).