(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C27H26F2N2O4 — CID 122600840

IUPAC(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(OC(F)F)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C27H26F2N2O4/c1-34-24-9-5-8-20(15-24)16-31-22(14-19-6-3-2-4-7-19)17-30(18-25(31)32)26(33)21-10-12-23(13-11-21)35-27(28)29/h2-13,15,22,27H,14,16-18H2,1H3/t22-/m0/s1
InChIKeyVUZGVKPMBCPAJW-QFIPXVFZSA-N
MW480.51 g/mol
LogP4.39
Rot. Bonds8

About (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 122600840) has the molecular formula C27H26F2N2O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID122600840
Molecular FormulaC27H26F2N2O4
Molecular Weight480.51 g/mol
Exact Mass480.19
IUPAC Name(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(OC(F)F)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C27H26F2N2O4/c1-34-24-9-5-8-20(15-24)16-31-22(14-19-6-3-2-4-7-19)17-30(18-25(31)32)26(33)21-10-12-23(13-11-21)35-27(28)29/h2-13,15,22,27H,14,16-18H2,1H3/t22-/m0/s1
InChIKeyVUZGVKPMBCPAJW-QFIPXVFZSA-N
XLogP4.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 122600840) is (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3ccc(OC(F)F)cc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is VUZGVKPMBCPAJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26F2N2O4/c1-34-24-9-5-8-20(15-24)16-31-22(14-19-6-3-2-4-7-19)17-30(18-25(31)32)26(33)21-10-12-23(13-11-21)35-27(28)29/h2-13,15,22,27H,14,16-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 480.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).