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

C29H31F3N8O2 — CID 129261920

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

3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129261920) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-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-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129261920
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(C6CCOCC6)ncn5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C29H31F3N8O2/c30-29(31,32)16-27(41)40-9-7-39(8-10-40)17-19-3-6-33-26(13-19)38-28-36-22-2-1-21(14-25(22)37-28)24-15-23(34-18-35-24)20-4-11-42-12-5-20/h1-3,6,13-15,18,20H,4-5,7-12,16-17H2,(H2,33,36,37,38)
• InChIKey: LFLRQFJFXOKFPU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-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-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129261920) is 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-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-[6-(oxan-4-yl)pyrimidin-4-yl]-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-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(C6CCOCC6)ncn5)cc4[nH]3)c2)CC1.

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

The InChIKey is LFLRQFJFXOKFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c30-29(31,32)16-27(41)40-9-7-39(8-10-40)17-19-3-6-33-26(13-19)38-28-36-22-2-1-21(14-25(22)37-28)24-15-23(34-18-35-24)20-4-11-42-12-5-20/h1-3,6,13-15,18,20H,4-5,7-12,16-17H2,(H2,33,36,37,38).

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

3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 580.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(oxan-4-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).