3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C40H50Cl2F3N7O4 — CID 175725739

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725739) has the molecular formula C40H50Cl2F3N7O4 and a molecular weight of 820.79 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175725739
• Molecular Formula: C40H50Cl2F3N7O4
• Molecular Weight: 820.79 g/mol
• Exact Mass: 819.33
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(C5CCNCC5)CC4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H49Cl2N7O2.C2HF3O2/c1-38(2,31-23-29(25-41)36(35(40)24-31)48-22-12-39)30-3-5-34(6-4-30)49-27-32-7-15-43-37(44-32)47-20-18-45(19-21-47)26-28-10-16-46(17-11-28)33-8-13-42-14-9-33;3-2(4,5)1(6)7/h3-7,15,23-24,28,33,42H,8-14,16-22,26-27H2,1-2H3;(H,6,7)
• InChIKey: BODMOIKNAVAURQ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.79
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725739) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(C5CCNCC5)CC4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is BODMOIKNAVAURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49Cl2N7O2.C2HF3O2/c1-38(2,31-23-29(25-41)36(35(40)24-31)48-22-12-39)30-3-5-34(6-4-30)49-27-32-7-15-43-37(44-32)47-20-18-45(19-21-47)26-28-10-16-46(17-11-28)33-8-13-42-14-9-33;3-2(4,5)1(6)7/h3-7,15,23-24,28,33,42H,8-14,16-22,26-27H2,1-2H3;(H,6,7).

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 820.79 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).