11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

C39H47F3N6O2S — CID 163243020

IUPAC11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
SMILESCc1cccc(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OCC(CC(C)(C)C)C(Cc1ncc(N3CCOCC3)cn1)c1cccc(c1)SN2
InChIInChI=1S/C39H47F3N6O2S/c1-24(2)17-27-11-7-9-25(3)33(27)35-34(39(40,41)42)36-46-37(45-35)47-51-30-12-8-10-26(18-30)31(28(23-50-36)20-38(4,5)6)19-32-43-21-29(22-44-32)48-13-15-49-16-14-48/h7-12,18,21-22,24,28,31H,13-17,19-20,23H2,1-6H3,(H,45,46,47)
InChIKeyPYVPGJMYPOLQQT-UHFFFAOYSA-N
MW720.91 g/mol
LogP9.19
Rot. Bonds7

About 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (PubChem CID 163243020) has the molecular formula C39H47F3N6O2S and a molecular weight of 720.91 g/mol. Its IUPAC name is 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.

Molecular Properties

Compound Name11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
PubChem CID163243020
Molecular FormulaC39H47F3N6O2S
Molecular Weight720.91 g/mol
Exact Mass720.34
IUPAC Name11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
SMILESCc1cccc(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OCC(CC(C)(C)C)C(Cc1ncc(N3CCOCC3)cn1)c1cccc(c1)SN2
InChIInChI=1S/C39H47F3N6O2S/c1-24(2)17-27-11-7-9-25(3)33(27)35-34(39(40,41)42)36-46-37(45-35)47-51-30-12-8-10-26(18-30)31(28(23-50-36)20-38(4,5)6)19-32-43-21-29(22-44-32)48-13-15-49-16-14-48/h7-12,18,21-22,24,28,31H,13-17,19-20,23H2,1-6H3,(H,45,46,47)
InChIKeyPYVPGJMYPOLQQT-UHFFFAOYSA-N
XLogP9.19
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The IUPAC name of 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (CID 163243020) is 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.
What is the SMILES notation for 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The canonical SMILES for 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is Cc1cccc(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OCC(CC(C)(C)C)C(Cc1ncc(N3CCOCC3)cn1)c1cccc(c1)SN2.
What is the InChIKey of 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The InChIKey is PYVPGJMYPOLQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N6O2S/c1-24(2)17-27-11-7-9-25(3)33(27)35-34(39(40,41)42)36-46-37(45-35)47-51-30-12-8-10-26(18-30)31(28(23-50-36)20-38(4,5)6)19-32-43-21-29(22-44-32)48-13-15-49-16-14-48/h7-12,18,21-22,24,28,31H,13-17,19-20,23H2,1-6H3,(H,45,46,47).
What are the key properties of 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene has a molecular weight of 720.91 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,2-dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is sourced from PubChem (CID 163243020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).