methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate

C23H25F3N4O6 — CID 171558786

About methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate

methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate (PubChem CID 171558786) has the molecular formula C23H25F3N4O6 and a molecular weight of 510.47 g/mol. Its IUPAC name is methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate
• PubChem CID: 171558786
• Molecular Formula: C23H25F3N4O6
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.17
• IUPAC Name: methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1
• InChI: InChI=1S/C23H25F3N4O6/c1-22(2)35-18-14(29-17-10-27-9-16(30-17)23(24,25)26)11-34-15(19(18)36-22)8-28-20(31)12-4-6-13(7-5-12)21(32)33-3/h4-7,9-10,14-15,18-19H,8,11H2,1-3H3,(H,28,31)(H,29,30)/t14-,15+,18+,19-/m0/s1
• InChIKey: TZBNCKSGLOKVNR-SFUIVIKGSA-N
• XLogP: 2.41
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate?

The IUPAC name of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate (CID 171558786) is methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate.

What is the SMILES notation for methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate?

The canonical SMILES for methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1.

What is the InChIKey of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate?

The InChIKey is TZBNCKSGLOKVNR-SFUIVIKGSA-N. The full InChI is InChI=1S/C23H25F3N4O6/c1-22(2)35-18-14(29-17-10-27-9-16(30-17)23(24,25)26)11-34-15(19(18)36-22)8-28-20(31)12-4-6-13(7-5-12)21(32)33-3/h4-7,9-10,14-15,18-19H,8,11H2,1-3H3,(H,28,31)(H,29,30)/t14-,15+,18+,19-/m0/s1.

What are the key properties of methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate?

methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate has a molecular weight of 510.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 171558786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).