1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one

C26H30F3NO4 — CID 159740671

IUPAC1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC(O)(C(C)C)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H30F3NO4/c1-4-23(31)19-5-7-21(8-6-19)34-22-14-18(13-20(16-22)26(27,28)29)15-24(32)30-11-9-25(33,10-12-30)17(2)3/h5-8,13-14,16-17,33H,4,9-12,15H2,1-3H3
InChIKeyHEMPTURJUVYDDJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.64
Rot. Bonds7

About 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one

1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one (PubChem CID 159740671) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
PubChem CID159740671
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC(O)(C(C)C)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H30F3NO4/c1-4-23(31)19-5-7-21(8-6-19)34-22-14-18(13-20(16-22)26(27,28)29)15-24(32)30-11-9-25(33,10-12-30)17(2)3/h5-8,13-14,16-17,33H,4,9-12,15H2,1-3H3
InChIKeyHEMPTURJUVYDDJ-UHFFFAOYSA-N
XLogP5.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one (CID 159740671) is 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC(O)(C(C)C)CC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The InChIKey is HEMPTURJUVYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-4-23(31)19-5-7-21(8-6-19)34-22-14-18(13-20(16-22)26(27,28)29)15-24(32)30-11-9-25(33,10-12-30)17(2)3/h5-8,13-14,16-17,33H,4,9-12,15H2,1-3H3.
What are the key properties of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one has a molecular weight of 477.52 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 159740671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).