5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one

C22H23ClF4N2O5S — CID 175467202

IUPAC5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESO=C(CCCCOc1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23ClF4N2O5S/c23-16-4-9-20(19(24)15-16)33-14-2-1-3-21(30)28-10-12-29(13-11-28)35(31,32)18-7-5-17(6-8-18)34-22(25,26)27/h4-9,15H,1-3,10-14H2
InChIKeyAPQRKJXYUJJNMC-UHFFFAOYSA-N
MW538.95 g/mol
LogP4.46
Rot. Bonds9

About 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one

5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 175467202) has the molecular formula C22H23ClF4N2O5S and a molecular weight of 538.95 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID175467202
Molecular FormulaC22H23ClF4N2O5S
Molecular Weight538.95 g/mol
Exact Mass538.10
IUPAC Name5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
SMILESO=C(CCCCOc1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23ClF4N2O5S/c23-16-4-9-20(19(24)15-16)33-14-2-1-3-21(30)28-10-12-29(13-11-28)35(31,32)18-7-5-17(6-8-18)34-22(25,26)27/h4-9,15H,1-3,10-14H2
InChIKeyAPQRKJXYUJJNMC-UHFFFAOYSA-N
XLogP4.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.46
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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Related Compounds

2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 175467284
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 26369913
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 157217755
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one (CID 175467202) is 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is O=C(CCCCOc1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is APQRKJXYUJJNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O5S/c23-16-4-9-20(19(24)15-16)33-14-2-1-3-21(30)28-10-12-29(13-11-28)35(31,32)18-7-5-17(6-8-18)34-22(25,26)27/h4-9,15H,1-3,10-14H2.
What are the key properties of 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one?
5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 538.95 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 175467202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).