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

C53H58ClF5N8O3 — CID 167645308

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

4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167645308) has the molecular formula C53H58ClF5N8O3 and a molecular weight of 985.54 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 167645308
• Molecular Formula: C53H58ClF5N8O3
• Molecular Weight: 985.54 g/mol
• Exact Mass: 984.42
• IUPAC Name: 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
• SMILES: C.C.C.Cc1cc(F)ccc1CC1(C#N)CCNCC1.Cl.N#CC1(Cc2ccc(F)cc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.O=C(O)c1cccnc1-c1ccncc1
• InChI: InChI=1S/C25H20F4N4O.C14H17FN2.C11H8N2O2.3CH4.ClH/c26-19-4-3-18(21(14-19)25(27,28)29)15-24(16-30)7-12-33(13-8-24)23(34)20-2-1-9-32-22(20)17-5-10-31-11-6-17;1-11-8-13(15)3-2-12(11)9-14(10-16)4-6-17-7-5-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-6,9-11,14H,7-8,12-13,15H2;2-3,8,17H,4-7,9H2,1H3;1-7H,(H,14,15);3*1H4;1H
• InChIKey: PYUOHWZCBCCMSE-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 168.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.54
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167645308) is 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.Cc1cc(F)ccc1CC1(C#N)CCNCC1.Cl.N#CC1(Cc2ccc(F)cc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.O=C(O)c1cccnc1-c1ccncc1.

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

The InChIKey is PYUOHWZCBCCMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O.C14H17FN2.C11H8N2O2.3CH4.ClH/c26-19-4-3-18(21(14-19)25(27,28)29)15-24(16-30)7-12-33(13-8-24)23(34)20-2-1-9-32-22(20)17-5-10-31-11-6-17;1-11-8-13(15)3-2-12(11)9-14(10-16)4-6-17-7-5-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-6,9-11,14H,7-8,12-13,15H2;2-3,8,17H,4-7,9H2,1H3;1-7H,(H,14,15);3*1H4;1H.

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

4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 985.54 g/mol, XLogP of 12.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167645308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).