[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone

C22H21ClFN3O2S — CID 166338856

IUPAC[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
SMILESCSc1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O2S/c1-30-22-25-14-20(27(22)17-6-4-16(24)5-7-17)21(28)26-12-10-19(11-13-26)29-18-8-2-15(23)3-9-18/h2-9,14,19H,10-13H2,1H3
InChIKeyYFEWFXINFONDPJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.07
Rot. Bonds5

About [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone

[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone (PubChem CID 166338856) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
PubChem CID166338856
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
SMILESCSc1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O2S/c1-30-22-25-14-20(27(22)17-6-4-16(24)5-7-17)21(28)26-12-10-19(11-13-26)29-18-8-2-15(23)3-9-18/h2-9,14,19H,10-13H2,1H3
InChIKeyYFEWFXINFONDPJ-UHFFFAOYSA-N
XLogP5.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone with MolForge

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Related Compounds

(2-methylsulfanyl-3-phenylimidazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 86833858
[4-(dimethylamino)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 60579827
1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779326
[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33180217
[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878395
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24642712
[4-(4-chlorophenoxy)piperidin-1-yl]-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)methanone
CID 166281491
[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143718
methyl 1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362687
5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 166281480
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 67168484
[4-(4-chlorophenoxy)piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 67168780

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone (CID 166338856) is [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone is CSc1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1-c1ccc(F)cc1.
What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The InChIKey is YFEWFXINFONDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-30-22-25-14-20(27(22)17-6-4-16(24)5-7-17)21(28)26-12-10-19(11-13-26)29-18-8-2-15(23)3-9-18/h2-9,14,19H,10-13H2,1H3.
What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone has a molecular weight of 445.95 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)piperidin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone is sourced from PubChem (CID 166338856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).