1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one

C23H30F3N3O2 — CID 126952666

IUPAC1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1
InChIInChI=1S/C23H30F3N3O2/c24-23(25,26)17-29-14-10-19-20(29)5-4-6-21(19)31-18-8-12-27(13-9-18)15-16-28-11-3-1-2-7-22(28)30/h4-6,10,14,18H,1-3,7-9,11-13,15-17H2
InChIKeyDHFBMPMRFKMXCM-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.45
Rot. Bonds6

About 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one

1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126952666) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one
PubChem CID126952666
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1
InChIInChI=1S/C23H30F3N3O2/c24-23(25,26)17-29-14-10-19-20(29)5-4-6-21(19)31-18-8-12-27(13-9-18)15-16-28-11-3-1-2-7-22(28)30/h4-6,10,14,18H,1-3,7-9,11-13,15-17H2
InChIKeyDHFBMPMRFKMXCM-UHFFFAOYSA-N
XLogP4.45
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(1H-indol-4-yloxy)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 126951691
4-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
CID 126952652
4-[1-(oxolan-2-ylmethyl)piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
CID 126952690
1-methyl-6-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrazin-2-one
CID 126952577
4-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
CID 126952632
3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]thiolane 1,1-dioxide
CID 126952684
2-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole
CID 126952626
6-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126952834
2-[4-[1-[(1-methyl-7-oxoazepan-2-yl)methyl]piperidin-4-yl]oxyindol-1-yl]acetamide
CID 126953459
4-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]piperidin-4-yl]oxy-1-(2,2,2-trifluoroethyl)indole
CID 126952593
4-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]oxolan-3-ol
CID 126952711
1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 126952708

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one (CID 126952666) is 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCN1CCC(Oc2cccc3c2ccn3CC(F)(F)F)CC1.
What is the InChIKey of 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is DHFBMPMRFKMXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c24-23(25,26)17-29-14-10-19-20(29)5-4-6-21(19)31-18-8-12-27(13-9-18)15-16-28-11-3-1-2-7-22(28)30/h4-6,10,14,18H,1-3,7-9,11-13,15-17H2.
What are the key properties of 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 437.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126952666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).