N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O4S — CID 127021648

About N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021648) has the molecular formula C20H30F6N4O4S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021648
• Molecular Formula: C20H30F6N4O4S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)NC[C@@H]1CCC[C@@H]2CN(Cc3csnn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H28N4S.2C2HF3O2/c1-16(2,3)17-7-12-5-4-6-13-8-20(10-15(12)13)9-14-11-21-19-18-14;2*3-2(4,5)1(6)7/h11-13,15,17H,4-10H2,1-3H3;2*(H,6,7)/t12-,13+,15+;;/m0../s1
• InChIKey: PBKHVFCUIMGHAD-NEGDTNHASA-N
• XLogP: 4.04
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 127021648) is N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)NC[C@@H]1CCC[C@@H]2CN(Cc3csnn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PBKHVFCUIMGHAD-NEGDTNHASA-N. The full InChI is InChI=1S/C16H28N4S.2C2HF3O2/c1-16(2,3)17-7-12-5-4-6-13-8-20(10-15(12)13)9-14-11-21-19-18-14;2*3-2(4,5)1(6)7/h11-13,15,17H,4-10H2,1-3H3;2*(H,6,7)/t12-,13+,15+;;/m0../s1.

What are the key properties of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).