methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C55H63F3N8O5 — CID 167587599

About methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167587599) has the molecular formula C55H63F3N8O5 and a molecular weight of 973.15 g/mol. Its IUPAC name is methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 167587599
• Molecular Formula: C55H63F3N8O5
• Molecular Weight: 973.15 g/mol
• Exact Mass: 972.49
• IUPAC Name: methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: C.C.C.N#CC1(CCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1
• InChI: InChI=1S/C25H24N4O.C14H18N2.C11H8N2O2.C2HF3O2.3CH4/c26-19-25(11-8-20-5-2-1-3-6-20)12-17-29(18-13-25)24(30)22-7-4-14-28-23(22)21-9-15-27-16-10-21;15-12-14(8-10-16-11-9-14)7-6-13-4-2-1-3-5-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-7,9-10,14-16H,8,11-13,17-18H2;1-5,16H,6-11H2;1-7H,(H,14,15);(H,6,7);3*1H4
• InChIKey: VEOJPVIYHBZVSM-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 206.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.15
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167587599) is methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is C.C.C.N#CC1(CCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1.

What is the InChIKey of methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VEOJPVIYHBZVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O.C14H18N2.C11H8N2O2.C2HF3O2.3CH4/c26-19-25(11-8-20-5-2-1-3-6-20)12-17-29(18-13-25)24(30)22-7-4-14-28-23(22)21-9-15-27-16-10-21;15-12-14(8-10-16-11-9-14)7-6-13-4-2-1-3-5-13;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-7,9-10,14-16H,8,11-13,17-18H2;1-5,16H,6-11H2;1-7H,(H,14,15);(H,6,7);3*1H4.

What are the key properties of methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 973.15 g/mol, XLogP of 11.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-(2-phenylethyl)piperidine-4-carbonitrile;4-(2-phenylethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167587599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).