2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

C24H24F4N2O2 — CID 11190096

IUPAC2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESO=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C24H24F4N2O2/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28/h1-7,14,16,22,29,31H,8-13H2
InChIKeyWYMUSJXGPLLTMI-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.04
Rot. Bonds6

About 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (PubChem CID 11190096) has the molecular formula C24H24F4N2O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
PubChem CID11190096
Molecular FormulaC24H24F4N2O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESO=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C24H24F4N2O2/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28/h1-7,14,16,22,29,31H,8-13H2
InChIKeyWYMUSJXGPLLTMI-UHFFFAOYSA-N
XLogP5.04
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (CID 11190096) is 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The InChIKey is WYMUSJXGPLLTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O2/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28/h1-7,14,16,22,29,31H,8-13H2.
What are the key properties of 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone has a molecular weight of 448.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is sourced from PubChem (CID 11190096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).