1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C33H31F3N2O3 — CID 19958689

IUPAC1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccccc1/C=C/c1cc(C(F)(F)F)no1)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H31F3N2O3/c34-33(35,36)31-21-29(41-37-31)16-15-24-9-7-8-14-30(24)40-23-28(39)22-38-19-17-27(18-20-38)32(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-16,21,28,39H,17-20,22-23H2/b16-15+
InChIKeyVOMJGSJIENIJNV-FOCLMDBBSA-N
MW560.62 g/mol
LogP7.20
Rot. Bonds9

About 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958689) has the molecular formula C33H31F3N2O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
PubChem CID19958689
Molecular FormulaC33H31F3N2O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccccc1/C=C/c1cc(C(F)(F)F)no1)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H31F3N2O3/c34-33(35,36)31-21-29(41-37-31)16-15-24-9-7-8-14-30(24)40-23-28(39)22-38-19-17-27(18-20-38)32(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-16,21,28,39H,17-20,22-23H2/b16-15+
InChIKeyVOMJGSJIENIJNV-FOCLMDBBSA-N
XLogP7.20
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958689) is 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is OC(COc1ccccc1/C=C/c1cc(C(F)(F)F)no1)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The InChIKey is VOMJGSJIENIJNV-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H31F3N2O3/c34-33(35,36)31-21-29(41-37-31)16-15-24-9-7-8-14-30(24)40-23-28(39)22-38-19-17-27(18-20-38)32(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-16,21,28,39H,17-20,22-23H2/b16-15+.
What are the key properties of 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 560.62 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylidenepiperidin-1-yl)-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).