tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate

C28H35F6N7O6 — CID 171557916

About tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 171557916) has the molecular formula C28H35F6N7O6 and a molecular weight of 679.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
• PubChem CID: 171557916
• Molecular Formula: C28H35F6N7O6
• Molecular Weight: 679.62 g/mol
• Exact Mass: 679.26
• IUPAC Name: tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)CC1C(F)(F)F
• InChI: InChI=1S/C28H35F6N7O6/c1-25(2,3)47-24(42)41-7-6-40(12-18(41)28(32,33)34)20-10-37-21(11-36-20)44-14-16-23-22(45-26(4,5)46-23)15(13-43-16)38-19-9-35-8-17(39-19)27(29,30)31/h8-11,15-16,18,22-23H,6-7,12-14H2,1-5H3,(H,38,39)/t15-,16+,18?,22+,23-/m0/s1
• InChIKey: UOJUSSHLUBRAEN-PXVJHBMRSA-N
• XLogP: 4.05
• TPSA: 133.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (CID 171557916) is tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)cn2)CC1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?

The InChIKey is UOJUSSHLUBRAEN-PXVJHBMRSA-N. The full InChI is InChI=1S/C28H35F6N7O6/c1-25(2,3)47-24(42)41-7-6-40(12-18(41)28(32,33)34)20-10-37-21(11-36-20)44-14-16-23-22(45-26(4,5)46-23)15(13-43-16)38-19-9-35-8-17(39-19)27(29,30)31/h8-11,15-16,18,22-23H,6-7,12-14H2,1-5H3,(H,38,39)/t15-,16+,18?,22+,23-/m0/s1.

What are the key properties of tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?

tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 679.62 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[(3aR,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]methoxy]pyrazin-2-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171557916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).