1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O5 — CID 127022312

IUPAC1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1C[C@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.2C2HF3O2/c1-14(24)23-12-15-4-2-5-17(16(15)13-23)21-8-10-22(11-9-21)18-19-6-3-7-20-18;2*3-2(4,5)1(6)7/h3,6-7,15-17H,2,4-5,8-13H2,1H3;2*(H,6,7)/t15-,16+,17?;;/m1../s1
InChIKeyMTHCKDCYFDYZEK-UHJILVCSSA-N
MW557.49 g/mol
LogP2.51
Rot. Bonds2

About 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022312) has the molecular formula C22H29F6N5O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022312
Molecular FormulaC22H29F6N5O5
Molecular Weight557.49 g/mol
Exact Mass557.21
IUPAC Name1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1C[C@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.2C2HF3O2/c1-14(24)23-12-15-4-2-5-17(16(15)13-23)21-8-10-22(11-9-21)18-19-6-3-7-20-18;2*3-2(4,5)1(6)7/h3,6-7,15-17H,2,4-5,8-13H2,1H3;2*(H,6,7)/t15-,16+,17?;;/m1../s1
InChIKeyMTHCKDCYFDYZEK-UHJILVCSSA-N
XLogP2.51
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 127022312) is 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1C[C@H]2CCCC(N3CCN(c4ncccn4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MTHCKDCYFDYZEK-UHJILVCSSA-N. The full InChI is InChI=1S/C18H27N5O.2C2HF3O2/c1-14(24)23-12-15-4-2-5-17(16(15)13-23)21-8-10-22(11-9-21)18-19-6-3-7-20-18;2*3-2(4,5)1(6)7/h3,6-7,15-17H,2,4-5,8-13H2,1H3;2*(H,6,7)/t15-,16+,17?;;/m1../s1.
What are the key properties of 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.49 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).