tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate

C29H45F3N6O5 — CID 171556596

About tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 171556596) has the molecular formula C29H45F3N6O5 and a molecular weight of 614.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate
• PubChem CID: 171556596
• Molecular Formula: C29H45F3N6O5
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.34
• IUPAC Name: tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCC(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)CC1
• InChI: InChI=1S/C29H45F3N6O5/c1-27(2,3)41-24(39)17-36-8-6-19(7-9-36)38-12-10-37(11-13-38)16-21-26-25(42-28(4,5)43-26)20(18-40-21)34-23-15-33-14-22(35-23)29(30,31)32/h14-15,19-21,25-26H,6-13,16-18H2,1-5H3,(H,34,35)/t20-,21+,25+,26-/m0/s1
• InChIKey: YJEIUPJDPRPTJO-MZFMZNHHSA-N
• XLogP: 2.62
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate (CID 171556596) is tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)CC1.

What is the InChIKey of tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate?

The InChIKey is YJEIUPJDPRPTJO-MZFMZNHHSA-N. The full InChI is InChI=1S/C29H45F3N6O5/c1-27(2,3)41-24(39)17-36-8-6-19(7-9-36)38-12-10-37(11-13-38)16-21-26-25(42-28(4,5)43-26)20(18-40-21)34-23-15-33-14-22(35-23)29(30,31)32/h14-15,19-21,25-26H,6-13,16-18H2,1-5H3,(H,34,35)/t20-,21+,25+,26-/m0/s1.

What are the key properties of tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate?

tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 614.71 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[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]methyl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 171556596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).