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

C28H32F3N7O — CID 160559984

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

3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 160559984) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• PubChem CID: 160559984
• Molecular Formula: C28H32F3N7O
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.26
• IUPAC Name: 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• SMILES: CC(c1ccnc(Cc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C28H32F3N7O/c1-18(2)38-25(7-9-33-38)21-4-5-23-24(15-21)35-26(34-23)16-22-14-20(6-8-32-22)19(3)36-10-12-37(13-11-36)27(39)17-28(29,30)31/h4-9,14-15,18-19H,10-13,16-17H2,1-3H3,(H,34,35)
• InChIKey: QZEGXKWUONLCTL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 160559984) is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC(c1ccnc(Cc2nc3ccc(-c4ccnn4C(C)C)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.

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

The InChIKey is QZEGXKWUONLCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-18(2)38-25(7-9-33-38)21-4-5-23-24(15-21)35-26(34-23)16-22-14-20(6-8-32-22)19(3)36-10-12-37(13-11-36)27(39)17-28(29,30)31/h4-9,14-15,18-19H,10-13,16-17H2,1-3H3,(H,34,35).

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

3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 539.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 160559984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).