(11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen

C₃₈H₄₄F₃N₅O₅S — CID 163242942

About (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen

(11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen (PubChem CID 163242942) has the molecular formula C₃₈H₄₄F₃N₅O₅S and a molecular weight of 739.86 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
• PubChem CID: 163242942
• Molecular Formula: C₃₈H₄₄F₃N₅O₅S
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.30
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
• SMILES: Cc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CCC(C)C)N(Cc1cnc(C3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.[H][H]
• InChI: InChI=1S/C38H42F3N5O5S.H2/c1-23(2)11-12-29-22-51-32-18-33(44-36(35(32)38(39,40)41)34-24(3)7-5-8-25(34)4)45-52(48,49)30-10-6-9-27(17-30)37(47)46(29)21-28-19-43-31(20-42-28)26-13-15-50-16-14-26;/h5-10,17-20,23,26,29H,11-16,21-22H2,1-4H3,(H,44,45);1H/t29-;/m1./s1
• InChIKey: PPPQJVMHLVLHMQ-XXIQNXCHSA-N
• XLogP: 7.95
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen (CID 163242942) is (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen is Cc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CCC(C)C)N(Cc1cnc(C3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.[H][H].

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?

The InChIKey is PPPQJVMHLVLHMQ-XXIQNXCHSA-N. The full InChI is InChI=1S/C38H42F3N5O5S.H2/c1-23(2)11-12-29-22-51-32-18-33(44-36(35(32)38(39,40)41)34-24(3)7-5-8-25(34)4)45-52(48,49)30-10-6-9-27(17-30)37(47)46(29)21-28-19-43-31(20-42-28)26-13-15-50-16-14-26;/h5-10,17-20,23,26,29H,11-16,21-22H2,1-4H3,(H,44,45);1H/t29-;/m1./s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?

(11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen has a molecular weight of 739.86 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen is sourced from PubChem (CID 163242942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163242942 — identifiers, structure, computed properties (public domain)

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