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

C34H37N5O2 — CID 158288651

IUPAC2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)[C@@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H37N5O2/c1-24-17-25(2)31(19-29(24)18-26-11-13-37(14-12-26)32-9-5-3-7-27(32)20-35)34(41)38-15-16-39(30(22-38)23-40)33-10-6-4-8-28(33)21-36/h3-10,17,19,26,30,40H,11-16,18,22-23H2,1-2H3/t30-/m1/s1
InChIKeyPEXUBUUKHCYSPQ-SSEXGKCCSA-N
MW547.70 g/mol
LogP4.83
Rot. Bonds6

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

2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 158288651) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
PubChem CID158288651
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)[C@@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C34H37N5O2/c1-24-17-25(2)31(19-29(24)18-26-11-13-37(14-12-26)32-9-5-3-7-27(32)20-35)34(41)38-15-16-39(30(22-38)23-40)33-10-6-4-8-28(33)21-36/h3-10,17,19,26,30,40H,11-16,18,22-23H2,1-2H3/t30-/m1/s1
InChIKeyPEXUBUUKHCYSPQ-SSEXGKCCSA-N
XLogP4.83
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
2-[4-[[5-[(3R)-3-ethyl-4-pyridin-2-ylpiperazine-1-carbonyl]-2,6-dimethyl-3-pyridinyl]methyl]piperidin-1-yl]benzonitrile
CID 157120742
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
CID 158735984
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;benzyl (3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[5-[(3R)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-methylpropane;[(2R)-1-propan-2-ylpiperazin-2-yl]methanol
CID 158972428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile (CID 158288651) is 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)[C@@H](CO)C2)cc1CC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?
The InChIKey is PEXUBUUKHCYSPQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-24-17-25(2)31(19-29(24)18-26-11-13-37(14-12-26)32-9-5-3-7-27(32)20-35)34(41)38-15-16-39(30(22-38)23-40)33-10-6-4-8-28(33)21-36/h3-10,17,19,26,30,40H,11-16,18,22-23H2,1-2H3/t30-/m1/s1.
What are the key properties of 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile?
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 547.70 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 158288651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).