11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene

C27H31F3N4OS — CID 163243249

IUPAC11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
SMILESCC(C)CC1COc2nc(nc(-c3ccccc3C(C)C)c2C(F)(F)F)NSc2cccc(c2)CN1
InChIInChI=1S/C27H31F3N4OS/c1-16(2)12-19-15-35-25-23(27(28,29)30)24(22-11-6-5-10-21(22)17(3)4)32-26(33-25)34-36-20-9-7-8-18(13-20)14-31-19/h5-11,13,16-17,19,31H,12,14-15H2,1-4H3,(H,32,33,34)
InChIKeyFLPMBQDTXOTGIR-UHFFFAOYSA-N
MW516.63 g/mol
LogP7.30
Rot. Bonds4

About 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene

11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene (PubChem CID 163243249) has the molecular formula C27H31F3N4OS and a molecular weight of 516.63 g/mol. Its IUPAC name is 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene.

Molecular Properties

Compound Name11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
PubChem CID163243249
Molecular FormulaC27H31F3N4OS
Molecular Weight516.63 g/mol
Exact Mass516.22
IUPAC Name11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
SMILESCC(C)CC1COc2nc(nc(-c3ccccc3C(C)C)c2C(F)(F)F)NSc2cccc(c2)CN1
InChIInChI=1S/C27H31F3N4OS/c1-16(2)12-19-15-35-25-23(27(28,29)30)24(22-11-6-5-10-21(22)17(3)4)32-26(33-25)34-36-20-9-7-8-18(13-20)14-31-19/h5-11,13,16-17,19,31H,12,14-15H2,1-4H3,(H,32,33,34)
InChIKeyFLPMBQDTXOTGIR-UHFFFAOYSA-N
XLogP7.30
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?
The IUPAC name of 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene (CID 163243249) is 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene.
What is the SMILES notation for 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?
The canonical SMILES for 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene is CC(C)CC1COc2nc(nc(-c3ccccc3C(C)C)c2C(F)(F)F)NSc2cccc(c2)CN1.
What is the InChIKey of 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?
The InChIKey is FLPMBQDTXOTGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4OS/c1-16(2)12-19-15-35-25-23(27(28,29)30)24(22-11-6-5-10-21(22)17(3)4)32-26(33-25)34-36-20-9-7-8-18(13-20)14-31-19/h5-11,13,16-17,19,31H,12,14-15H2,1-4H3,(H,32,33,34).
What are the key properties of 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene?
11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene has a molecular weight of 516.63 g/mol, XLogP of 7.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methylpropyl)-6-(2-propan-2-ylphenyl)-7-(trifluoromethyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene is sourced from PubChem (CID 163243249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).