[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate

C17H26F3N3O6S2 — CID 126543542

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate
SMILESCN([C@@H]1CCCCN(C(=O)O[C@H](CO)C(F)(F)F)CCCOC1)S(=O)(=O)c1nccs1
InChIInChI=1S/C17H26F3N3O6S2/c1-22(31(26,27)15-21-6-10-30-15)13-5-2-3-7-23(8-4-9-28-12-13)16(25)29-14(11-24)17(18,19)20/h6,10,13-14,24H,2-5,7-9,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyLDPRFSDQYGELIS-ZIAGYGMSSA-N
MW489.54 g/mol
LogP2.08
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate (PubChem CID 126543542) has the molecular formula C17H26F3N3O6S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate
PubChem CID126543542
Molecular FormulaC17H26F3N3O6S2
Molecular Weight489.54 g/mol
Exact Mass489.12
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate
SMILESCN([C@@H]1CCCCN(C(=O)O[C@H](CO)C(F)(F)F)CCCOC1)S(=O)(=O)c1nccs1
InChIInChI=1S/C17H26F3N3O6S2/c1-22(31(26,27)15-21-6-10-30-15)13-5-2-3-7-23(8-4-9-28-12-13)16(25)29-14(11-24)17(18,19)20/h6,10,13-14,24H,2-5,7-9,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyLDPRFSDQYGELIS-ZIAGYGMSSA-N
XLogP2.08
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate (CID 126543542) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate is CN([C@@H]1CCCCN(C(=O)O[C@H](CO)C(F)(F)F)CCCOC1)S(=O)(=O)c1nccs1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate?
The InChIKey is LDPRFSDQYGELIS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26F3N3O6S2/c1-22(31(26,27)15-21-6-10-30-15)13-5-2-3-7-23(8-4-9-28-12-13)16(25)29-14(11-24)17(18,19)20/h6,10,13-14,24H,2-5,7-9,11-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-5-azacycloundecane-5-carboxylate is sourced from PubChem (CID 126543542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).