5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one

C25H30F2N2O5S — CID 175467183

IUPAC5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
SMILESCC(C)(CCCOc1ccc(F)c(F)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C25H30F2N2O5S/c1-25(2,9-3-14-33-19-4-6-21(26)22(27)17-19)24(30)28-10-12-29(13-11-28)35(31,32)20-5-7-23-18(16-20)8-15-34-23/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyQWXDQJPVXINYCM-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.62
Rot. Bonds8

About 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one

5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one (PubChem CID 175467183) has the molecular formula C25H30F2N2O5S and a molecular weight of 508.59 g/mol. Its IUPAC name is 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
PubChem CID175467183
Molecular FormulaC25H30F2N2O5S
Molecular Weight508.59 g/mol
Exact Mass508.18
IUPAC Name5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
SMILESCC(C)(CCCOc1ccc(F)c(F)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C25H30F2N2O5S/c1-25(2,9-3-14-33-19-4-6-21(26)22(27)17-19)24(30)28-10-12-29(13-11-28)35(31,32)20-5-7-23-18(16-20)8-15-34-23/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyQWXDQJPVXINYCM-UHFFFAOYSA-N
XLogP3.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one?
The IUPAC name of 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one (CID 175467183) is 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one.
What is the SMILES notation for 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one?
The canonical SMILES for 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one is CC(C)(CCCOc1ccc(F)c(F)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one?
The InChIKey is QWXDQJPVXINYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O5S/c1-25(2,9-3-14-33-19-4-6-21(26)22(27)17-19)24(30)28-10-12-29(13-11-28)35(31,32)20-5-7-23-18(16-20)8-15-34-23/h4-7,16-17H,3,8-15H2,1-2H3.
What are the key properties of 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one?
5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one has a molecular weight of 508.59 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one is sourced from PubChem (CID 175467183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).