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

C25H28FN3O4S — CID 11237095

IUPAC4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C25H28FN3O4S/c1-34(31,32)20-8-10-24(33-19-5-3-2-4-6-19)21(16-20)25(30)29-13-11-28(12-14-29)23-9-7-18(17-27)15-22(23)26/h7-10,15-16,19H,2-6,11-14H2,1H3
InChIKeyPPNMPBDJTSOMCR-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.77
Rot. Bonds5

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

4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 11237095) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID11237095
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C25H28FN3O4S/c1-34(31,32)20-8-10-24(33-19-5-3-2-4-6-19)21(16-20)25(30)29-13-11-28(12-14-29)23-9-7-18(17-27)15-22(23)26/h7-10,15-16,19H,2-6,11-14H2,1H3
InChIKeyPPNMPBDJTSOMCR-UHFFFAOYSA-N
XLogP3.77
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile with MolForge

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

Launch Full Analysis

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
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
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
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-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile (CID 11237095) is 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile is CS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is PPNMPBDJTSOMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-34(31,32)20-8-10-24(33-19-5-3-2-4-6-19)21(16-20)25(30)29-13-11-28(12-14-29)23-9-7-18(17-27)15-22(23)26/h7-10,15-16,19H,2-6,11-14H2,1H3.
What are the key properties of 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 485.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 11237095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).