5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one

C30H32FN3O3 — CID 143501617

About 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one

5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one (PubChem CID 143501617) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one
• PubChem CID: 143501617
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one
• SMILES: O=C1OC(c2ccc(F)cc2)CC1CCCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
• InChI: InChI=1S/C30H32FN3O3/c31-27-12-10-24(11-13-27)28-19-26(30(36)37-28)5-1-3-22-6-8-25(9-7-22)29(35)34-17-15-33(16-18-34)21-23-4-2-14-32-20-23/h2,4,6-14,20,26,28H,1,3,5,15-19,21H2
• InChIKey: ATQMMPSKNCGUHC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one?

The IUPAC name of 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one (CID 143501617) is 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one.

What is the SMILES notation for 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one?

The canonical SMILES for 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one is O=C1OC(c2ccc(F)cc2)CC1CCCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one?

The InChIKey is ATQMMPSKNCGUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c31-27-12-10-24(11-13-27)28-19-26(30(36)37-28)5-1-3-22-6-8-25(9-7-22)29(35)34-17-15-33(16-18-34)21-23-4-2-14-32-20-23/h2,4,6-14,20,26,28H,1,3,5,15-19,21H2.

What are the key properties of 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one?

5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one has a molecular weight of 501.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one is sourced from PubChem (CID 143501617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).