N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 155851293

About N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851293) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851293
• Molecular Formula: C20H26F6N4O6
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1C[C@H](NC(=O)C2CC2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4O2.2C2HF3O2/c1-19-7-6-17-14(19)10-20-9-12(18-16(21)11-4-5-11)15-13(20)3-2-8-22-15;2*3-2(4,5)1(6)7/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,18,21);2*(H,6,7)/t12-,13-,15-;;/m0../s1
• InChIKey: IXTAPPINCQCKIY-UDZZXWHYSA-N
• XLogP: 1.94
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155851293) is N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@H](NC(=O)C2CC2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IXTAPPINCQCKIY-UDZZXWHYSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-19-7-6-17-14(19)10-20-9-12(18-16(21)11-4-5-11)15-13(20)3-2-8-22-15;2*3-2(4,5)1(6)7/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,18,21);2*(H,6,7)/t12-,13-,15-;;/m0../s1.

What are the key properties of N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).