1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone

C25H27F3N2O2 — CID 58967717

IUPAC1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H27F3N2O2/c26-25(27,28)23(31)21-18-30(22-10-5-4-9-20(21)22)14-6-13-29-15-11-24(32,12-16-29)17-19-7-2-1-3-8-19/h1-5,7-10,18,32H,6,11-17H2
InChIKeyOXKFNNQWHNOJJF-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.85
Rot. Bonds7

About 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58967717) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID58967717
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H27F3N2O2/c26-25(27,28)23(31)21-18-30(22-10-5-4-9-20(21)22)14-6-13-29-15-11-24(32,12-16-29)17-19-7-2-1-3-8-19/h1-5,7-10,18,32H,6,11-17H2
InChIKeyOXKFNNQWHNOJJF-UHFFFAOYSA-N
XLogP4.85
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 58967717) is 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is OXKFNNQWHNOJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c26-25(27,28)23(31)21-18-30(22-10-5-4-9-20(21)22)14-6-13-29-15-11-24(32,12-16-29)17-19-7-2-1-3-8-19/h1-5,7-10,18,32H,6,11-17H2.
What are the key properties of 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 444.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58967717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).