3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O6 — CID 155832989

About 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)

3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832989) has the molecular formula C19H27F6N5O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832989
• Molecular Formula: C19H27F6N5O6
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.19
• IUPAC Name: 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)N[C@@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N5O2.2C2HF3O2/c1-18(2)15(21)17-11-9-20(10-13-16-6-7-19(13)3)12-5-4-8-22-14(11)12;2*3-2(4,5)1(6)7/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,17,21);2*(H,6,7)/t11-,12-,14-;;/m1../s1
• InChIKey: BQVOKVKZBAQITM-LXPUGQHLSA-N
• XLogP: 1.69
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) (CID 155832989) is 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)N[C@@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is BQVOKVKZBAQITM-LXPUGQHLSA-N. The full InChI is InChI=1S/C15H25N5O2.2C2HF3O2/c1-18(2)15(21)17-11-9-20(10-13-16-6-7-19(13)3)12-5-4-8-22-14(11)12;2*3-2(4,5)1(6)7/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,17,21);2*(H,6,7)/t11-,12-,14-;;/m1../s1.

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

3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).