2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C95H110FN17O7S — CID 157399666

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C33H39N5O2.C31H35FN6O2.C31H36N6O3S/c1-23-8-4-6-10-31(23)38-17-16-37(21-28(38)22-39)33(40)29-19-30(25(3)18-24(29)2)35-27-12-14-36(15-13-27)32-11-7-5-9-26(32)20-34;1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30;1-22-19-23(2)27(34-25-11-13-35(14-12-25)28-8-4-3-7-24(28)21-32)20-26(22)31(38)37-17-15-36(16-18-37)29-9-5-6-10-30(29)41(33,39)40/h4-11,18-19,27-28,35,39H,12-17,21-22H2,1-3H3;3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;3-10,19-20,25,34H,11-18H2,1-2H3,(H2,33,39,40)/t28-;25-;/m11./s1
InChIKeyBMZNOCLOXCJAAR-NSBSUWRBSA-N
MW1653.10 g/mol
LogP12.87
Rot. Bonds18

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 157399666) has the molecular formula C95H110FN17O7S and a molecular weight of 1653.10 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID157399666
Molecular FormulaC95H110FN17O7S
Molecular Weight1653.10 g/mol
Exact Mass1651.85
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3C)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C33H39N5O2.C31H35FN6O2.C31H36N6O3S/c1-23-8-4-6-10-31(23)38-17-16-37(21-28(38)22-39)33(40)29-19-30(25(3)18-24(29)2)35-27-12-14-36(15-13-27)32-11-7-5-9-26(32)20-34;1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30;1-22-19-23(2)27(34-25-11-13-35(14-12-25)28-8-4-3-7-24(28)21-32)20-26(22)31(38)37-17-15-36(16-18-37)29-9-5-6-10-30(29)41(33,39)40/h4-11,18-19,27-28,35,39H,12-17,21-22H2,1-3H3;3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;3-10,19-20,25,34H,11-18H2,1-2H3,(H2,33,39,40)/t28-;25-;/m11./s1
InChIKeyBMZNOCLOXCJAAR-NSBSUWRBSA-N
XLogP12.87
TPSA301.34 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.10
LogP ≤ 512.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 157399666) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is BMZNOCLOXCJAAR-NSBSUWRBSA-N. The full InChI is InChI=1S/C33H39N5O2.C31H35FN6O2.C31H36N6O3S/c1-23-8-4-6-10-31(23)38-17-16-37(21-28(38)22-39)33(40)29-19-30(25(3)18-24(29)2)35-27-12-14-36(15-13-27)32-11-7-5-9-26(32)20-34;1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30;1-22-19-23(2)27(34-25-11-13-35(14-12-25)28-8-4-3-7-24(28)21-32)20-26(22)31(38)37-17-15-36(16-18-37)29-9-5-6-10-30(29)41(33,39)40/h4-11,18-19,27-28,35,39H,12-17,21-22H2,1-3H3;3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3;3-10,19-20,25,34H,11-18H2,1-2H3,(H2,33,39,40)/t28-;25-;/m11./s1.
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1653.10 g/mol, XLogP of 12.87, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 157399666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).