1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C22H23F3N2O2S — CID 164863535

IUPAC1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(C2(c3ccc(SCc4ccccc4)cc3)COC2)CC1)C(F)(F)F
InChIInChI=1S/C22H23F3N2O2S/c23-22(24,25)20(28)26-10-12-27(13-11-26)21(15-29-16-21)18-6-8-19(9-7-18)30-14-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyYWCXBCGRBYKIHO-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 164863535) has the molecular formula C22H23F3N2O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID164863535
Molecular FormulaC22H23F3N2O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(C2(c3ccc(SCc4ccccc4)cc3)COC2)CC1)C(F)(F)F
InChIInChI=1S/C22H23F3N2O2S/c23-22(24,25)20(28)26-10-12-27(13-11-26)21(15-29-16-21)18-6-8-19(9-7-18)30-14-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyYWCXBCGRBYKIHO-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

sulfuryl dichloride;2,2,2-trifluoro-1-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethanone
CID 174240121
N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide
CID 171718915
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide
CID 167241760
2,2,2-trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
1-(3-phenyloxetan-3-yl)piperidine
CID 141379975
S-(4-benzylsulfanylphenyl) carbamothioate
CID 145451020
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
CID 116871876
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 164863535) is 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(C2(c3ccc(SCc4ccccc4)cc3)COC2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YWCXBCGRBYKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2S/c23-22(24,25)20(28)26-10-12-27(13-11-26)21(15-29-16-21)18-6-8-19(9-7-18)30-14-17-4-2-1-3-5-17/h1-9H,10-16H2.
What are the key properties of 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 436.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-benzylsulfanylphenyl)oxetan-3-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164863535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).