1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O5 — CID 155855733

About 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855733) has the molecular formula C20H30F6N4O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155855733
• Molecular Formula: C20H30F6N4O5
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.21
• IUPAC Name: 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)n1cc(CN2C[C@@H]3[C@H](CN(C)C)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H28N4O.2C2HF3O2/c1-12(2)20-7-13(5-17-20)6-19-9-15-14(8-18(3)4)11-21-16(15)10-19;2*3-2(4,5)1(6)7/h5,7,12,14-16H,6,8-11H2,1-4H3;2*(H,6,7)/t14-,15-,16-;;/m1../s1
• InChIKey: QQPZIKXTUJWICE-AMWPHEBASA-N
• XLogP: 2.74
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155855733) is 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CC(C)n1cc(CN2C[C@@H]3[C@H](CN(C)C)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QQPZIKXTUJWICE-AMWPHEBASA-N. The full InChI is InChI=1S/C16H28N4O.2C2HF3O2/c1-12(2)20-7-13(5-17-20)6-19-9-15-14(8-18(3)4)11-21-16(15)10-19;2*3-2(4,5)1(6)7/h5,7,12,14-16H,6,8-11H2,1-4H3;2*(H,6,7)/t14-,15-,16-;;/m1../s1.

What are the key properties of 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).