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

C30H32FN3O3 — CID 143501617

IUPAC5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one
SMILESO=C1OC(c2ccc(F)cc2)CC1CCCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=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
InChIKeyATQMMPSKNCGUHC-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.81
Rot. Bonds8

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 Name5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one
PubChem CID143501617
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one
SMILESO=C1OC(c2ccc(F)cc2)CC1CCCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=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
InChIKeyATQMMPSKNCGUHC-UHFFFAOYSA-N
XLogP4.81
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).