2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C22H25F3N4O2 — CID 148628742

IUPAC2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1)C(F)(F)F
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)20(30)29-10-6-15(7-11-29)18-27-19(28-31-18)21(8-9-21)13-26-17-12-16(17)14-4-2-1-3-5-14/h1-5,15-17,26H,6-13H2/t16?,17-/m0/s1
InChIKeyNHSPOTCVGCAJBS-DJNXLDHESA-N
MW434.46 g/mol
LogP3.52
Rot. Bonds6

About 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 148628742) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID148628742
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1)C(F)(F)F
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)20(30)29-10-6-15(7-11-29)18-27-19(28-31-18)21(8-9-21)13-26-17-12-16(17)14-4-2-1-3-5-14/h1-5,15-17,26H,6-13H2/t16?,17-/m0/s1
InChIKeyNHSPOTCVGCAJBS-DJNXLDHESA-N
XLogP3.52
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 148628742) is 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is O=C(N1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is NHSPOTCVGCAJBS-DJNXLDHESA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)20(30)29-10-6-15(7-11-29)18-27-19(28-31-18)21(8-9-21)13-26-17-12-16(17)14-4-2-1-3-5-14/h1-5,15-17,26H,6-13H2/t16?,17-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 434.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 148628742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).