(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)

C26H34F9N5O6 — CID 127023615

About (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)

(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023615) has the molecular formula C26H34F9N5O6 and a molecular weight of 683.57 g/mol. Its IUPAC name is (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023615
• Molecular Formula: C26H34F9N5O6
• Molecular Weight: 683.57 g/mol
• Exact Mass: 683.24
• IUPAC Name: (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(C3CCC[C@@H]4CN(CC5CC5)C[C@H]34)CC2)nc1
• InChI: InChI=1S/C20H31N5.3C2HF3O2/c1-3-17-14-23(13-16-5-6-16)15-18(17)19(4-1)24-9-11-25(12-10-24)20-21-7-2-8-22-20;3*3-2(4,5)1(6)7/h2,7-8,16-19H,1,3-6,9-15H2;3*(H,6,7)/t17-,18+,19?;;;/m1.../s1
• InChIKey: XKAPYOYCYHBMNV-WPZNLXHFSA-N
• XLogP: 4.01
• TPSA: 147.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid) (CID 127023615) is (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(C3CCC[C@@H]4CN(CC5CC5)C[C@H]34)CC2)nc1.

What is the InChIKey of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is XKAPYOYCYHBMNV-WPZNLXHFSA-N. The full InChI is InChI=1S/C20H31N5.3C2HF3O2/c1-3-17-14-23(13-16-5-6-16)15-18(17)19(4-1)24-9-11-25(12-10-24)20-21-7-2-8-22-20;3*3-2(4,5)1(6)7/h2,7-8,16-19H,1,3-6,9-15H2;3*(H,6,7)/t17-,18+,19?;;;/m1.../s1.

What are the key properties of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid)?

(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).