[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

C27H28F2N2O4S — CID 11855860

IUPAC[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCOC(C)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N2O4S/c1-18(35-2)20-6-11-26(25(29)16-20)30-12-14-31(15-13-30)27(32)24-17-22(36(3,33)34)9-10-23(24)19-4-7-21(28)8-5-19/h4-11,16-18H,12-15H2,1-3H3
InChIKeyJQXZHDOSMUZLML-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.71
Rot. Bonds6

About [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 11855860) has the molecular formula C27H28F2N2O4S and a molecular weight of 514.59 g/mol. Its IUPAC name is [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID11855860
Molecular FormulaC27H28F2N2O4S
Molecular Weight514.59 g/mol
Exact Mass514.17
IUPAC Name[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCOC(C)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C27H28F2N2O4S/c1-18(35-2)20-6-11-26(25(29)16-20)30-12-14-31(15-13-30)27(32)24-17-22(36(3,33)34)9-10-23(24)19-4-7-21(28)8-5-19/h4-11,16-18H,12-15H2,1-3H3
InChIKeyJQXZHDOSMUZLML-UHFFFAOYSA-N
XLogP4.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 11855860) is [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is COC(C)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1.
What is the InChIKey of [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is JQXZHDOSMUZLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O4S/c1-18(35-2)20-6-11-26(25(29)16-20)30-12-14-31(15-13-30)27(32)24-17-22(36(3,33)34)9-10-23(24)19-4-7-21(28)8-5-19/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 514.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 11855860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).