methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

C53H60ClF3N8O3 — CID 167548409

About methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167548409) has the molecular formula C53H60ClF3N8O3 and a molecular weight of 949.56 g/mol. Its IUPAC name is methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 167548409
• Molecular Formula: C53H60ClF3N8O3
• Molecular Weight: 949.56 g/mol
• Exact Mass: 948.44
• IUPAC Name: methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
• SMILES: C.C.C.Cc1ccccc1CC1(C#N)CCNCC1.Cl.N#CC1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.O=C(O)c1cccnc1-c1ccncc1
• InChI: InChI=1S/C25H21F3N4O.C14H18N2.C11H8N2O2.3CH4.ClH/c26-25(27,28)21-6-2-1-4-19(21)16-24(17-29)9-14-32(15-10-24)23(33)20-5-3-11-31-22(20)18-7-12-30-13-8-18;1-12-4-2-3-5-13(12)10-14(11-15)6-8-16-9-7-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-8,11-13H,9-10,14-16H2;2-5,16H,6-10H2,1H3;1-7H,(H,14,15);3*1H4;1H
• InChIKey: UGIFSUFNUPJOMN-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 168.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.56
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167548409) is methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.Cc1ccccc1CC1(C#N)CCNCC1.Cl.N#CC1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.O=C(O)c1cccnc1-c1ccncc1.

What is the InChIKey of methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The InChIKey is UGIFSUFNUPJOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O.C14H18N2.C11H8N2O2.3CH4.ClH/c26-25(27,28)21-6-2-1-4-19(21)16-24(17-29)9-14-32(15-10-24)23(33)20-5-3-11-31-22(20)18-7-12-30-13-8-18;1-12-4-2-3-5-13(12)10-14(11-15)6-8-16-9-7-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-8,11-13H,9-10,14-16H2;2-5,16H,6-10H2,1H3;1-7H,(H,14,15);3*1H4;1H.

What are the key properties of methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?

methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 949.56 g/mol, XLogP of 11.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).