[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

C20H21F6N3O4S2 — CID 21100303

IUPAC[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1)C(F)(F)F
InChIInChI=1S/C20H21F6N3O4S2/c1-3-15(19(21,22)23)33-14-5-4-12(35(2,31)32)10-13(14)17(30)28-6-8-29(9-7-28)18-27-11-16(34-18)20(24,25)26/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyFHKMRAYCNRLWIW-UHFFFAOYSA-N
MW545.53 g/mol
LogP4.25
Rot. Bonds6

About [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 21100303) has the molecular formula C20H21F6N3O4S2 and a molecular weight of 545.53 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID21100303
Molecular FormulaC20H21F6N3O4S2
Molecular Weight545.53 g/mol
Exact Mass545.09
IUPAC Name[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1)C(F)(F)F
InChIInChI=1S/C20H21F6N3O4S2/c1-3-15(19(21,22)23)33-14-5-4-12(35(2,31)32)10-13(14)17(30)28-6-8-29(9-7-28)18-27-11-16(34-18)20(24,25)26/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyFHKMRAYCNRLWIW-UHFFFAOYSA-N
XLogP4.25
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100156
[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
CID 69324881
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 21100250
1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone
CID 162552195
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-(3,4,5-trifluoro-6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 87768019
[4-[5-(benzenesulfonyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447760
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 53319952
2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
CID 21100209
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone
CID 11599452

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 21100303) is [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is CCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is FHKMRAYCNRLWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O4S2/c1-3-15(19(21,22)23)33-14-5-4-12(35(2,31)32)10-13(14)17(30)28-6-8-29(9-7-28)18-27-11-16(34-18)20(24,25)26/h4-5,10-11,15H,3,6-9H2,1-2H3.
What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 545.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 21100303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).