1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide

C36H57F2N3O2 — CID 142220156

About 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide

1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide (PubChem CID 142220156) has the molecular formula C36H57F2N3O2 and a molecular weight of 601.87 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide.

Molecular Properties

• Compound Name: 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide
• PubChem CID: 142220156
• Molecular Formula: C36H57F2N3O2
• Molecular Weight: 601.87 g/mol
• Exact Mass: 601.44
• IUPAC Name: 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide
• SMILES: CC.CCCCCCC(CCC)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1CCCC.NC=O
• InChI: InChI=1S/C33H48F2N2O.C2H6.CH3NO/c1-4-7-9-10-12-26(11-6-3)24-32(38)37-23-22-36(25-31(37)13-8-5-2)33(27-14-18-29(34)19-15-27)28-16-20-30(35)21-17-28;1-2;2-1-3/h14-21,26,31,33H,4-13,22-25H2,1-3H3;1-2H3;1H,(H2,2,3)
• InChIKey: ZFRKDDBPZZMVHQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.87
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide?

The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide (CID 142220156) is 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide.

What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide?

The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide is CC.CCCCCCC(CCC)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1CCCC.NC=O.

What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide?

The InChIKey is ZFRKDDBPZZMVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2N2O.C2H6.CH3NO/c1-4-7-9-10-12-26(11-6-3)24-32(38)37-23-22-36(25-31(37)13-8-5-2)33(27-14-18-29(34)19-15-27)28-16-20-30(35)21-17-28;1-2;2-1-3/h14-21,26,31,33H,4-13,22-25H2,1-3H3;1-2H3;1H,(H2,2,3).

What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide?

1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide has a molecular weight of 601.87 g/mol, XLogP of 8.66, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]-3-propylnonan-1-one;ethane;formamide is sourced from PubChem (CID 142220156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).