4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

C53H56ClF7N8O3 — CID 167542608

About 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride

4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167542608) has the molecular formula C53H56ClF7N8O3 and a molecular weight of 1021.52 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 167542608
• Molecular Formula: C53H56ClF7N8O3
• Molecular Weight: 1021.52 g/mol
• Exact Mass: 1020.41
• IUPAC Name: 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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)c(CC2(C#N)CCNCC2)c(F)c1.Cl.N#CC1(Cc2c(F)cc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.O=C(O)c1cccnc1-c1ccncc1
• InChI: InChI=1S/C25H19F5N4O.C14H16F2N2.C11H8N2O2.3CH4.ClH/c26-20-12-17(25(28,29)30)13-21(27)19(20)14-24(15-31)5-10-34(11-6-24)23(35)18-2-1-7-33-22(18)16-3-8-32-9-4-16;1-10-6-12(15)11(13(16)7-10)8-14(9-17)2-4-18-5-3-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-4,7-9,12-13H,5-6,10-11,14H2;6-7,18H,2-5,8H2,1H3;1-7H,(H,14,15);3*1H4;1H
• InChIKey: QBYDFHSMVDBLPB-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 168.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.52
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167542608) is 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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)c(CC2(C#N)CCNCC2)c(F)c1.Cl.N#CC1(Cc2c(F)cc(C(F)(F)F)cc2F)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.O=C(O)c1cccnc1-c1ccncc1.

What is the InChIKey of 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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 QBYDFHSMVDBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O.C14H16F2N2.C11H8N2O2.3CH4.ClH/c26-20-12-17(25(28,29)30)13-21(27)19(20)14-24(15-31)5-10-34(11-6-24)23(35)18-2-1-7-33-22(18)16-3-8-32-9-4-16;1-10-6-12(15)11(13(16)7-10)8-14(9-17)2-4-18-5-3-14;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;;;;/h1-4,7-9,12-13H,5-6,10-11,14H2;6-7,18H,2-5,8H2,1H3;1-7H,(H,14,15);3*1H4;1H.

What are the key properties of 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride?

4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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 1021.52 g/mol, XLogP of 12.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(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 167542608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).