[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C21H30F3N3O3S — CID 55685298

IUPAC[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(CC(F)(F)F)CC3)CC2)cc1C
InChIInChI=1S/C21H30F3N3O3S/c1-16-4-5-19(14-17(16)2)31(29,30)27-10-6-18(7-11-27)20(28)26-9-3-8-25(12-13-26)15-21(22,23)24/h4-5,14,18H,3,6-13,15H2,1-2H3
InChIKeyPKQLVMCJQJECPX-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.80
Rot. Bonds4

About [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55685298) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55685298
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(CC(F)(F)F)CC3)CC2)cc1C
InChIInChI=1S/C21H30F3N3O3S/c1-16-4-5-19(14-17(16)2)31(29,30)27-10-6-18(7-11-27)20(28)26-9-3-8-25(12-13-26)15-21(22,23)24/h4-5,14,18H,3,6-13,15H2,1-2H3
InChIKeyPKQLVMCJQJECPX-UHFFFAOYSA-N
XLogP2.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644247
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 78870570
1-(3,4-dimethylphenyl)sulfonyl-4-(piperidin-1-ylmethyl)piperidine
CID 46287318
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539383
[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 113003143
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617038
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 55955194

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55685298) is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(CC(F)(F)F)CC3)CC2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PKQLVMCJQJECPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-16-4-5-19(14-17(16)2)31(29,30)27-10-6-18(7-11-27)20(28)26-9-3-8-25(12-13-26)15-21(22,23)24/h4-5,14,18H,3,6-13,15H2,1-2H3.
What are the key properties of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 461.55 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55685298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).