1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one

C32H36F2N4O2 — CID 67360200

IUPAC1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCN(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)C1c1ccccc1
InChIInChI=1S/C32H36F2N4O2/c1-23(2)38-21-20-37(32(40)31(38)24-6-4-3-5-7-24)22-29(39)35-16-18-36(19-17-35)30(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h3-15,23,30-31H,16-22H2,1-2H3
InChIKeyXQIDYURYJBVZRE-UHFFFAOYSA-N
MW546.66 g/mol
LogP4.49
Rot. Bonds7

About 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one

1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one (PubChem CID 67360200) has the molecular formula C32H36F2N4O2 and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one
PubChem CID67360200
Molecular FormulaC32H36F2N4O2
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCN(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)C1c1ccccc1
InChIInChI=1S/C32H36F2N4O2/c1-23(2)38-21-20-37(32(40)31(38)24-6-4-3-5-7-24)22-29(39)35-16-18-36(19-17-35)30(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h3-15,23,30-31H,16-22H2,1-2H3
InChIKeyXQIDYURYJBVZRE-UHFFFAOYSA-N
XLogP4.49
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one?
The IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one (CID 67360200) is 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one is CC(C)N1CCN(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)C1c1ccccc1.
What is the InChIKey of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one?
The InChIKey is XQIDYURYJBVZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O2/c1-23(2)38-21-20-37(32(40)31(38)24-6-4-3-5-7-24)22-29(39)35-16-18-36(19-17-35)30(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h3-15,23,30-31H,16-22H2,1-2H3.
What are the key properties of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one?
1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one has a molecular weight of 546.66 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 67360200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).