3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile

C23H26FN3O4S — CID 11248146

IUPAC3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C23H26FN3O4S/c1-16(2)15-31-22-7-5-18(32(3,29)30)13-19(22)23(28)27-10-8-26(9-11-27)21-6-4-17(14-25)12-20(21)24/h4-7,12-13,16H,8-11,15H2,1-3H3
InChIKeyMDILCRFEKWGLDH-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.10
Rot. Bonds6

About 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile (PubChem CID 11248146) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile
PubChem CID11248146
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C23H26FN3O4S/c1-16(2)15-31-22-7-5-18(32(3,29)30)13-19(22)23(28)27-10-8-26(9-11-27)21-6-4-17(14-25)12-20(21)24/h4-7,12-13,16H,8-11,15H2,1-3H3
InChIKeyMDILCRFEKWGLDH-UHFFFAOYSA-N
XLogP3.10
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
3-Fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11155030
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11225426
4-[4-(2-Cyclohexyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11237095
4-[4-[2-(Cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 11317045
4-[4-(2-Cyclopentyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11465585
1-(3-Fluoro-4-(4-(2-isopropoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11488045
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(2-fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)methanone
CID 44580514
1-(4-(4-(2-Sec-butoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580752
1-(4-(4-(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580753
4-[4-(2-Cyclobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 46839028

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile (CID 11248146) is 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile is CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile?
The InChIKey is MDILCRFEKWGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-16(2)15-31-22-7-5-18(32(3,29)30)13-19(22)23(28)27-10-8-26(9-11-27)21-6-4-17(14-25)12-20(21)24/h4-7,12-13,16H,8-11,15H2,1-3H3.
What are the key properties of 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 459.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 11248146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).