(5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H23F3N2O4S — CID 69289052

IUPAC(5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESC=CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2O4S/c1-3-14-31-20-9-8-18(32(2,29)30)15-19(20)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h3-9,15H,1,10-14H2,2H3
InChIKeyMAQKLNFFMVDJDY-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.64
Rot. Bonds6

About (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 69289052) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID69289052
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name(5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESC=CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2O4S/c1-3-14-31-20-9-8-18(32(2,29)30)15-19(20)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h3-9,15H,1,10-14H2,2H3
InChIKeyMAQKLNFFMVDJDY-UHFFFAOYSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
4-methoxy-N-(2-methylphenyl)-3-(4-morpholinylcarbonyl)benzenesulfonamide
CID 1250571
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
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
4-(4-Methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 15987282
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(2-fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)methanone
CID 44580514

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 69289052) is (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is C=CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is MAQKLNFFMVDJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-3-14-31-20-9-8-18(32(2,29)30)15-19(20)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h3-9,15H,1,10-14H2,2H3.
What are the key properties of (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 468.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69289052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).