5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde

C47H49F5N8O2 — CID 165020142

About 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde

5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 165020142) has the molecular formula C47H49F5N8O2 and a molecular weight of 852.95 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165020142
• Molecular Formula: C47H49F5N8O2
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.39
• IUPAC Name: 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C(N)=O)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C22H23FN4O.C22H21FN4.C2HF3O.CH4/c1-27-12-8-16(9-13-27)21-19(22(24)28)18(14-6-10-25-11-7-14)20(26-21)15-2-4-17(23)5-3-15;1-27-12-8-17(9-13-27)21-19(14-24)20(15-6-10-25-11-7-15)22(26-21)16-2-4-18(23)5-3-16;3-2(4,5)1-6;/h2-7,10-11,16,26H,8-9,12-13H2,1H3,(H2,24,28);2-7,10-11,17,26H,8-9,12-13H2,1H3;1H;1H4
• InChIKey: LAPRHFVPCUUSCB-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 147.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde (CID 165020142) is 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde is C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C(N)=O)CC1.O=CC(F)(F)F.

What is the InChIKey of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is LAPRHFVPCUUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C22H21FN4.C2HF3O.CH4/c1-27-12-8-16(9-13-27)21-19(22(24)28)18(14-6-10-25-11-7-14)20(26-21)15-2-4-17(23)5-3-15;1-27-12-8-17(9-13-27)21-19(14-24)20(15-6-10-25-11-7-15)22(26-21)16-2-4-18(23)5-3-16;3-2(4,5)1-6;/h2-7,10-11,16,26H,8-9,12-13H2,1H3,(H2,24,28);2-7,10-11,17,26H,8-9,12-13H2,1H3;1H;1H4.

What are the key properties of 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde?

5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 852.95 g/mol, XLogP of 9.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxamide;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165020142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).