2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile

C34H50FN3O — CID 19747704

About 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile

2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile (PubChem CID 19747704) has the molecular formula C34H50FN3O and a molecular weight of 535.79 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
• PubChem CID: 19747704
• Molecular Formula: C34H50FN3O
• Molecular Weight: 535.79 g/mol
• Exact Mass: 535.39
• IUPAC Name: 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
• SMILES: CCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccn1C
• InChI: InChI=1S/C34H50FN3O/c1-3-4-5-6-7-8-9-10-11-12-22-34(28-36,32-15-13-24-37(32)2)23-14-25-38-26-20-30(21-27-38)33(39)29-16-18-31(35)19-17-29/h13,15-19,24,30H,3-12,14,20-23,25-27H2,1-2H3
• InChIKey: LGCMPVZMGNRDJV-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 49.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.79
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile?

The IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile (CID 19747704) is 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile.

What is the SMILES notation for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile?

The canonical SMILES for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccn1C.

What is the InChIKey of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile?

The InChIKey is LGCMPVZMGNRDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50FN3O/c1-3-4-5-6-7-8-9-10-11-12-22-34(28-36,32-15-13-24-37(32)2)23-14-25-38-26-20-30(21-27-38)33(39)29-16-18-31(35)19-17-29/h13,15-19,24,30H,3-12,14,20-23,25-27H2,1-2H3.

What are the key properties of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile?

2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile has a molecular weight of 535.79 g/mol, XLogP of 8.61, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile is sourced from PubChem (CID 19747704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).