3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C27H28F3N7O2 — CID 129245412

About 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245412) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245412
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: COc1cnc(C)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C27H28F3N7O2/c1-17-11-20(23(39-2)15-32-17)19-3-4-21-22(13-19)34-26(33-21)35-24-12-18(5-6-31-24)16-36-7-9-37(10-8-36)25(38)14-27(28,29)30/h3-6,11-13,15H,7-10,14,16H2,1-2H3,(H2,31,33,34,35)
• InChIKey: KMCTWUSBRQVPBA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245412) is 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is COc1cnc(C)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is KMCTWUSBRQVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-17-11-20(23(39-2)15-32-17)19-3-4-21-22(13-19)34-26(33-21)35-24-12-18(5-6-31-24)16-36-7-9-37(10-8-36)25(38)14-27(28,29)30/h3-6,11-13,15H,7-10,14,16H2,1-2H3,(H2,31,33,34,35).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 539.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-(5-methoxy-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).