tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C29H32F3N7O3 — CID 129245214

About tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245214) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245214
• Molecular Formula: C29H32F3N7O3
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.25
• IUPAC Name: tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccncc5OCC(F)(F)F)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(40)39-12-10-38(11-13-39)17-19-6-9-34-25(14-19)37-26-35-22-5-4-20(15-23(22)36-26)21-7-8-33-16-24(21)41-18-29(30,31)32/h4-9,14-16H,10-13,17-18H2,1-3H3,(H2,34,35,36,37)
• InChIKey: TUMUHDLTWHKAFV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245214) is tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccncc5OCC(F)(F)F)cc4[nH]3)c2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is TUMUHDLTWHKAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(40)39-12-10-38(11-13-39)17-19-6-9-34-25(14-19)37-26-35-22-5-4-20(15-23(22)36-26)21-7-8-33-16-24(21)41-18-29(30,31)32/h4-9,14-16H,10-13,17-18H2,1-3H3,(H2,34,35,36,37).

What are the key properties of tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).