4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one

C31H34F2N2O5 — CID 70340762

IUPAC4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2=O)cc(O)c1OC
InChIInChI=1S/C31H34F2N2O5/c1-39-28-18-21(17-27(36)31(28)40-2)19-34-15-16-35(20-30(34)38)29(37)6-4-3-5-26(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,17-18,26,36H,3-6,15-16,19-20H2,1-2H3
InChIKeyYHABQUCUYJDDKS-UHFFFAOYSA-N
MW552.62 g/mol
LogP5.25
Rot. Bonds11

About 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one

4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one (PubChem CID 70340762) has the molecular formula C31H34F2N2O5 and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one
PubChem CID70340762
Molecular FormulaC31H34F2N2O5
Molecular Weight552.62 g/mol
Exact Mass552.24
IUPAC Name4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2=O)cc(O)c1OC
InChIInChI=1S/C31H34F2N2O5/c1-39-28-18-21(17-27(36)31(28)40-2)19-34-15-16-35(20-30(34)38)29(37)6-4-3-5-26(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,17-18,26,36H,3-6,15-16,19-20H2,1-2H3
InChIKeyYHABQUCUYJDDKS-UHFFFAOYSA-N
XLogP5.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one (CID 70340762) is 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one is COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2=O)cc(O)c1OC.
What is the InChIKey of 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one?
The InChIKey is YHABQUCUYJDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O5/c1-39-28-18-21(17-27(36)31(28)40-2)19-34-15-16-35(20-30(34)38)29(37)6-4-3-5-26(22-7-11-24(32)12-8-22)23-9-13-25(33)14-10-23/h7-14,17-18,26,36H,3-6,15-16,19-20H2,1-2H3.
What are the key properties of 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one?
4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one has a molecular weight of 552.62 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 70340762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).