(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide

C26H28F3N3O2S — CID 170414212

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC[C@H](CCC(F)(F)F)CO2
InChIInChI=1S/C26H28F3N3O2S/c1-17-6-3-7-18(2)24(17)22-15-23-31-25(30-22)32-35(33)21-11-5-9-19(14-21)8-4-10-20(16-34-23)12-13-26(27,28)29/h3,5-7,9,11,14-15,20H,4,8,10,12-13,16H2,1-2H3,(H,30,31,32)/t20-,35?/m1/s1
InChIKeyYBNYLMOICOKQOX-NKMPOUKQSA-N
MW503.59 g/mol
LogP6.57
Rot. Bonds3

About (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide

(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide (PubChem CID 170414212) has the molecular formula C26H28F3N3O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
PubChem CID170414212
Molecular FormulaC26H28F3N3O2S
Molecular Weight503.59 g/mol
Exact Mass503.19
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC[C@H](CCC(F)(F)F)CO2
InChIInChI=1S/C26H28F3N3O2S/c1-17-6-3-7-18(2)24(17)22-15-23-31-25(30-22)32-35(33)21-11-5-9-19(14-21)8-4-10-20(16-34-23)12-13-26(27,28)29/h3,5-7,9,11,14-15,20H,4,8,10,12-13,16H2,1-2H3,(H,30,31,32)/t20-,35?/m1/s1
InChIKeyYBNYLMOICOKQOX-NKMPOUKQSA-N
XLogP6.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide (CID 170414212) is (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC[C@H](CCC(F)(F)F)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
The InChIKey is YBNYLMOICOKQOX-NKMPOUKQSA-N. The full InChI is InChI=1S/C26H28F3N3O2S/c1-17-6-3-7-18(2)24(17)22-15-23-31-25(30-22)32-35(33)21-11-5-9-19(14-21)8-4-10-20(16-34-23)12-13-26(27,28)29/h3,5-7,9,11,14-15,20H,4,8,10,12-13,16H2,1-2H3,(H,30,31,32)/t20-,35?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide has a molecular weight of 503.59 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide is sourced from PubChem (CID 170414212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).