2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile

C34H40N4O2 — CID 147321004

About 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile

2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 147321004) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
• PubChem CID: 147321004
• Molecular Formula: C34H40N4O2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.32
• IUPAC Name: 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C)[C@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C34H40N4O2/c1-24-8-4-6-10-32(24)38-17-16-37(22-30(38)23-39)34(40)31-20-29(25(2)18-26(31)3)19-27-12-14-36(15-13-27)33-11-7-5-9-28(33)21-35/h4-11,18,20,27,30,39H,12-17,19,22-23H2,1-3H3/t30-/m0/s1
• InChIKey: CZULKNITMZOZPA-PMERELPUSA-N
• XLogP: 5.27
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile (CID 147321004) is 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C)[C@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

The InChIKey is CZULKNITMZOZPA-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-24-8-4-6-10-32(24)38-17-16-37(22-30(38)23-39)34(40)31-20-29(25(2)18-26(31)3)19-27-12-14-36(15-13-27)33-11-7-5-9-28(33)21-35/h4-11,18,20,27,30,39H,12-17,19,22-23H2,1-3H3/t30-/m0/s1.

What are the key properties of 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?

2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 536.72 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 147321004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).