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

C59H71F3N8O5 — CID 167634458

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

methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167634458) has the molecular formula C59H71F3N8O5 and a molecular weight of 1029.26 g/mol. Its IUPAC name is methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 167634458
• Molecular Formula: C59H71F3N8O5
• Molecular Weight: 1029.26 g/mol
• Exact Mass: 1028.55
• IUPAC Name: methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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(CCCCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCCCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1
• InChI: InChI=1S/C27H28N4O.C16H22N2.C11H8N2O2.C2HF3O2.3CH4/c28-21-27(13-5-4-9-22-7-2-1-3-8-22)14-19-31(20-15-27)26(32)24-10-6-16-30-25(24)23-11-17-29-18-12-23;17-14-16(10-12-18-13-11-16)9-5-4-8-15-6-2-1-3-7-15;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-3,6-8,10-12,16-18H,4-5,9,13-15,19-20H2;1-3,6-7,18H,4-5,8-13H2;1-7H,(H,14,15);(H,6,7);3*1H4
• InChIKey: YDBUJBDNXTZOIB-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 206.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.26
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167634458) is methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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(CCCCc2ccccc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(CCCCc2ccccc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1.

What is the InChIKey of methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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 YDBUJBDNXTZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O.C16H22N2.C11H8N2O2.C2HF3O2.3CH4/c28-21-27(13-5-4-9-22-7-2-1-3-8-22)14-19-31(20-15-27)26(32)24-10-6-16-30-25(24)23-11-17-29-18-12-23;17-14-16(10-12-18-13-11-16)9-5-4-8-15-6-2-1-3-7-15;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-3,6-8,10-12,16-18H,4-5,9,13-15,19-20H2;1-3,6-7,18H,4-5,8-13H2;1-7H,(H,14,15);(H,6,7);3*1H4.

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

methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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 1029.26 g/mol, XLogP of 12.98, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-(4-phenylbutyl)piperidine-4-carbonitrile;4-(4-phenylbutyl)-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 167634458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).