(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one

C31H33F2N3O3 — CID 122600530

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one
SMILESO=C(c1ccc(N2CCCCC2)cc1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H33F2N3O3/c32-31(33)39-28-11-7-10-24(19-28)20-36-27(18-23-8-3-1-4-9-23)21-35(22-29(36)37)30(38)25-12-14-26(15-13-25)34-16-5-2-6-17-34/h1,3-4,7-15,19,27,31H,2,5-6,16-18,20-22H2/t27-/m0/s1
InChIKeyDIVMZJLVLOMVKP-MHZLTWQESA-N
MW533.62 g/mol
LogP5.37
Rot. Bonds8

About (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one (PubChem CID 122600530) has the molecular formula C31H33F2N3O3 and a molecular weight of 533.62 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one
PubChem CID122600530
Molecular FormulaC31H33F2N3O3
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one
SMILESO=C(c1ccc(N2CCCCC2)cc1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H33F2N3O3/c32-31(33)39-28-11-7-10-24(19-28)20-36-27(18-23-8-3-1-4-9-23)21-35(22-29(36)37)30(38)25-12-14-26(15-13-25)34-16-5-2-6-17-34/h1,3-4,7-15,19,27,31H,2,5-6,16-18,20-22H2/t27-/m0/s1
InChIKeyDIVMZJLVLOMVKP-MHZLTWQESA-N
XLogP5.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one (CID 122600530) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one is O=C(c1ccc(N2CCCCC2)cc1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one?
The InChIKey is DIVMZJLVLOMVKP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33F2N3O3/c32-31(33)39-28-11-7-10-24(19-28)20-36-27(18-23-8-3-1-4-9-23)21-35(22-29(36)37)30(38)25-12-14-26(15-13-25)34-16-5-2-6-17-34/h1,3-4,7-15,19,27,31H,2,5-6,16-18,20-22H2/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one has a molecular weight of 533.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-piperidin-1-ylbenzoyl)piperazin-2-one is sourced from PubChem (CID 122600530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).