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

C27H25F6N7O2 — CID 129245572

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

3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245572) has the molecular formula C27H25F6N7O2 and a molecular weight of 593.53 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-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-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245572
• Molecular Formula: C27H25F6N7O2
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.20
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccncc5OCC(F)(F)F)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C27H25F6N7O2/c28-26(29,30)13-24(41)40-9-7-39(8-10-40)15-17-3-6-35-23(11-17)38-25-36-20-2-1-18(12-21(20)37-25)19-4-5-34-14-22(19)42-16-27(31,32)33/h1-6,11-12,14H,7-10,13,15-16H2,(H2,35,36,37,38)
• InChIKey: YOPUSMRVPRBYJQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	5.30
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-[3-(2,2,2-trifluoroethoxy)-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-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245572) is 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-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-[3-(2,2,2-trifluoroethoxy)-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-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccncc5OCC(F)(F)F)cc4[nH]3)c2)CC1.

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

The InChIKey is YOPUSMRVPRBYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7O2/c28-26(29,30)13-24(41)40-9-7-39(8-10-40)15-17-3-6-35-23(11-17)38-25-36-20-2-1-18(12-21(20)37-25)19-4-5-34-14-22(19)42-16-27(31,32)33/h1-6,11-12,14H,7-10,13,15-16H2,(H2,35,36,37,38).

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

3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 593.53 g/mol, XLogP of 5.30, 8 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-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).