1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one

C55H58F6N10O6 — CID 158393084

About 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one

1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 158393084) has the molecular formula C55H58F6N10O6 and a molecular weight of 1069.12 g/mol. Its IUPAC name is 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

• Compound Name: 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
• PubChem CID: 158393084
• Molecular Formula: C55H58F6N10O6
• Molecular Weight: 1069.12 g/mol
• Exact Mass: 1068.44
• IUPAC Name: 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
• SMILES: COc1cc(-n2cnc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.COc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
• InChI: InChI=1S/C28H30F3N5O3.C27H28F3N5O3/c1-34-10-7-20(8-11-34)36-16-19(15-33-36)18-4-5-23-22(12-18)32-17-35(23)21-13-25(38-2)27(26(14-21)39-3)24(37)6-9-28(29,30)31;1-37-24-12-20(13-25(38-2)26(24)23(36)5-8-27(28,29)30)34-16-32-21-11-17(3-4-22(21)34)18-14-33-35(15-18)19-6-9-31-10-7-19/h4-5,12-17,20H,6-11H2,1-3H3;3-4,11-16,19,31H,5-10H2,1-2H3
• InChIKey: GXFCNYAINIPSBL-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 157.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.12
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

The IUPAC name of 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one (CID 158393084) is 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one.

What is the SMILES notation for 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

The canonical SMILES for 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one is COc1cc(-n2cnc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.COc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.

What is the InChIKey of 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

The InChIKey is GXFCNYAINIPSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3.C27H28F3N5O3/c1-34-10-7-20(8-11-34)36-16-19(15-33-36)18-4-5-23-22(12-18)32-17-35(23)21-13-25(38-2)27(26(14-21)39-3)24(37)6-9-28(29,30)31;1-37-24-12-20(13-25(38-2)26(24)23(36)5-8-27(28,29)30)34-16-32-21-11-17(3-4-22(21)34)18-14-33-35(15-18)19-6-9-31-10-7-19/h4-5,12-17,20H,6-11H2,1-3H3;3-4,11-16,19,31H,5-10H2,1-2H3.

What are the key properties of 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?

1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 1069.12 g/mol, XLogP of 11.05, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one;1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158393084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).