2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C93H102FN15O5 — CID 157406326

About 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 157406326) has the molecular formula C93H102FN15O5 and a molecular weight of 1528.94 g/mol. Its IUPAC name is 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
• PubChem CID: 157406326
• Molecular Formula: C93H102FN15O5
• Molecular Weight: 1528.94 g/mol
• Exact Mass: 1527.82
• IUPAC Name: 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)C(=O)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(CO)C2)cc1NC1CCN(c2ccccc2)C1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C33H35N5O.C30H31FN6O2.C30H36N4O2/c1-24-19-25(2)30(33(39)38-17-15-37(16-18-38)32-10-6-4-8-28(32)23-35)21-29(24)20-26-11-13-36(14-12-26)31-9-5-3-7-27(31)22-34;1-20-15-21(2)26(34-24-9-11-35(12-10-24)27-6-4-3-5-22(27)17-32)16-25(20)30(39)36-13-14-37(29(38)19-36)28-8-7-23(31)18-33-28;1-22-17-23(2)29(31-24-13-14-32(19-24)25-9-5-3-6-10-25)18-28(22)30(36)33-15-16-34(27(20-33)21-35)26-11-7-4-8-12-26/h3-10,19,21,26H,11-18,20H2,1-2H3;3-8,15-16,18,24,34H,9-14,19H2,1-2H3;3-12,17-18,24,27,31,35H,13-16,19-21H2,1-2H3
• InChIKey: BNTGXBMYVNXLJY-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 225.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.94
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 157406326) is 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)C(=O)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(CO)C2)cc1NC1CCN(c2ccccc2)C1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The InChIKey is BNTGXBMYVNXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O.C30H31FN6O2.C30H36N4O2/c1-24-19-25(2)30(33(39)38-17-15-37(16-18-38)32-10-6-4-8-28(32)23-35)21-29(24)20-26-11-13-36(14-12-26)31-9-5-3-7-27(31)22-34;1-20-15-21(2)26(34-24-9-11-35(12-10-24)27-6-4-3-5-22(27)17-32)16-25(20)30(39)36-13-14-37(29(38)19-36)28-8-7-23(31)18-33-28;1-22-17-23(2)29(31-24-13-14-32(19-24)25-9-5-3-6-10-25)18-28(22)30(36)33-15-16-34(27(20-33)21-35)26-11-7-4-8-12-26/h3-10,19,21,26H,11-18,20H2,1-2H3;3-8,15-16,18,24,34H,9-14,19H2,1-2H3;3-12,17-18,24,27,31,35H,13-16,19-21H2,1-2H3.

What are the key properties of 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1528.94 g/mol, XLogP of 14.06, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[2,4-dimethyl-5-[(1-phenylpyrrolidin-3-yl)amino]phenyl]-[3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;2-[4-[5-[4-(5-fluoro-2-pyridinyl)-3-oxopiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 157406326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).