2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile

C33H35N5O2 — CID 134499674

IUPAC2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CN1CCC(O)(c2ccccc2C#N)CC1
InChIInChI=1S/C33H35N5O2/c1-24-19-25(2)29(32(39)38-17-15-37(16-18-38)31-10-6-4-8-27(31)22-35)20-28(24)23-36-13-11-33(40,12-14-36)30-9-5-3-7-26(30)21-34/h3-10,19-20,40H,11-18,23H2,1-2H3
InChIKeyNQLYQHMSRUHCQJ-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.49
Rot. Bonds5

About 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile

2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile (PubChem CID 134499674) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
PubChem CID134499674
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CN1CCC(O)(c2ccccc2C#N)CC1
InChIInChI=1S/C33H35N5O2/c1-24-19-25(2)29(32(39)38-17-15-37(16-18-38)31-10-6-4-8-27(31)22-35)20-28(24)23-36-13-11-33(40,12-14-36)30-9-5-3-7-26(30)21-34/h3-10,19-20,40H,11-18,23H2,1-2H3
InChIKeyNQLYQHMSRUHCQJ-UHFFFAOYSA-N
XLogP4.49
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
CID 134513863
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
CID 142349045
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile (CID 134499674) is 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CN1CCC(O)(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The InChIKey is NQLYQHMSRUHCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-24-19-25(2)29(32(39)38-17-15-37(16-18-38)31-10-6-4-8-27(31)22-35)20-28(24)23-36-13-11-33(40,12-14-36)30-9-5-3-7-26(30)21-34/h3-10,19-20,40H,11-18,23H2,1-2H3.
What are the key properties of 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile has a molecular weight of 533.68 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile is sourced from PubChem (CID 134499674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).