4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

C32H35FN4O2 — CID 92772696

About 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (PubChem CID 92772696) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
• PubChem CID: 92772696
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
• SMILES: Cc1ccc(F)cc1C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1
• InChI: InChI=1S/C32H35FN4O2/c1-24-7-12-28(33)20-30(24)32(38)37-17-15-35(16-18-37)22-31(39-23-26-10-8-25(21-34)9-11-26)27-5-4-6-29(19-27)36-13-2-3-14-36/h4-12,19-20,31H,2-3,13-18,22-23H2,1H3/t31-/m0/s1
• InChIKey: HOZFHIDLUCTEAC-HKBQPEDESA-N
• XLogP: 5.32
• TPSA: 59.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

The IUPAC name of 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (CID 92772696) is 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is Cc1ccc(F)cc1C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1.

What is the InChIKey of 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

The InChIKey is HOZFHIDLUCTEAC-HKBQPEDESA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-24-7-12-28(33)20-30(24)32(38)37-17-15-35(16-18-37)22-31(39-23-26-10-8-25(21-34)9-11-26)27-5-4-6-29(19-27)36-13-2-3-14-36/h4-12,19-20,31H,2-3,13-18,22-23H2,1H3/t31-/m0/s1.

What are the key properties of 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?

4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 526.66 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 92772696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).