4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile

C24H26FN3O4S — CID 11465585

IUPAC4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C24H26FN3O4S/c1-33(30,31)19-7-9-23(32-18-4-2-3-5-18)20(15-19)24(29)28-12-10-27(11-13-28)22-8-6-17(16-26)14-21(22)25/h6-9,14-15,18H,2-5,10-13H2,1H3
InChIKeyIHWPRUQJTPUYJR-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.38
Rot. Bonds5

About 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile

4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 11465585) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID11465585
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C24H26FN3O4S/c1-33(30,31)19-7-9-23(32-18-4-2-3-5-18)20(15-19)24(29)28-12-10-27(11-13-28)22-8-6-17(16-26)14-21(22)25/h6-9,14-15,18H,2-5,10-13H2,1H3
InChIKeyIHWPRUQJTPUYJR-UHFFFAOYSA-N
XLogP3.38
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.38
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
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
3-Fluoro-4-[4-(2-isobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11248146
4-[4-[2-(Cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 11317045
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
3-Fluoro-4-{4-[5-methanesulfonyl-2-(2,2,2-trifluoro-ethoxy)-benzoyl]-piperazin-1-yl}-benzonitrile
CID 46839029

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile (CID 11465585) is 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile is CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is IHWPRUQJTPUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-33(30,31)19-7-9-23(32-18-4-2-3-5-18)20(15-19)24(29)28-12-10-27(11-13-28)22-8-6-17(16-26)14-21(22)25/h6-9,14-15,18H,2-5,10-13H2,1H3.
What are the key properties of 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 471.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 11465585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).