2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide

C21H27F3N2O5S2 — CID 138574783

IUPAC2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
SMILESCC(C)c1cc(OC(F)(F)F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ncc(C(C)(C)O)s1
InChIInChI=1S/C21H27F3N2O5S2/c1-11(2)14-7-13(31-21(22,23)24)8-15(12(3)4)16(14)9-18(27)26-33(29,30)19-25-10-17(32-19)20(5,6)28/h7-8,10-12,28H,9H2,1-6H3,(H,26,27)
InChIKeyAVLJQQGDKKMRTI-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.56
Rot. Bonds8

About 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide

2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide (PubChem CID 138574783) has the molecular formula C21H27F3N2O5S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
PubChem CID138574783
Molecular FormulaC21H27F3N2O5S2
Molecular Weight508.58 g/mol
Exact Mass508.13
IUPAC Name2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
SMILESCC(C)c1cc(OC(F)(F)F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ncc(C(C)(C)O)s1
InChIInChI=1S/C21H27F3N2O5S2/c1-11(2)14-7-13(31-21(22,23)24)8-15(12(3)4)16(14)9-18(27)26-33(29,30)19-25-10-17(32-19)20(5,6)28/h7-8,10-12,28H,9H2,1-6H3,(H,26,27)
InChIKeyAVLJQQGDKKMRTI-UHFFFAOYSA-N
XLogP4.56
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide?
The IUPAC name of 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide (CID 138574783) is 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide?
The canonical SMILES for 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide is CC(C)c1cc(OC(F)(F)F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ncc(C(C)(C)O)s1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide?
The InChIKey is AVLJQQGDKKMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5S2/c1-11(2)14-7-13(31-21(22,23)24)8-15(12(3)4)16(14)9-18(27)26-33(29,30)19-25-10-17(32-19)20(5,6)28/h7-8,10-12,28H,9H2,1-6H3,(H,26,27).
What are the key properties of 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide?
2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide has a molecular weight of 508.58 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 138574783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).