6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane

C34H38F3N5OS — CID 163244155

IUPAC6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)CN(C)CC(c1ccc(CC3(C(F)(F)F)CC3)cn1)O2
InChIInChI=1S/C32H32F3N5OS.C2H6/c1-20-6-4-7-21(2)29(20)26-15-28-38-30(37-26)39-42-24-9-5-8-22(14-24)18-40(3)19-27(41-28)25-11-10-23(17-36-25)16-31(12-13-31)32(33,34)35;1-2/h4-11,14-15,17,27H,12-13,16,18-19H2,1-3H3,(H,37,38,39);1-2H3
InChIKeyDLUHQXOSBKVWRM-UHFFFAOYSA-N
MW621.77 g/mol
LogP8.75
Rot. Bonds4

About 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane

6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane (PubChem CID 163244155) has the molecular formula C34H38F3N5OS and a molecular weight of 621.77 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane
PubChem CID163244155
Molecular FormulaC34H38F3N5OS
Molecular Weight621.77 g/mol
Exact Mass621.27
IUPAC Name6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)CN(C)CC(c1ccc(CC3(C(F)(F)F)CC3)cn1)O2
InChIInChI=1S/C32H32F3N5OS.C2H6/c1-20-6-4-7-21(2)29(20)26-15-28-38-30(37-26)39-42-24-9-5-8-22(14-24)18-40(3)19-27(41-28)25-11-10-23(17-36-25)16-31(12-13-31)32(33,34)35;1-2/h4-11,14-15,17,27H,12-13,16,18-19H2,1-3H3,(H,37,38,39);1-2H3
InChIKeyDLUHQXOSBKVWRM-UHFFFAOYSA-N
XLogP8.75
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane?
The IUPAC name of 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane (CID 163244155) is 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane?
The canonical SMILES for 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane is CC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)CN(C)CC(c1ccc(CC3(C(F)(F)F)CC3)cn1)O2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane?
The InChIKey is DLUHQXOSBKVWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5OS.C2H6/c1-20-6-4-7-21(2)29(20)26-15-28-38-30(37-26)39-42-24-9-5-8-22(14-24)18-40(3)19-27(41-28)25-11-10-23(17-36-25)16-31(12-13-31)32(33,34)35;1-2/h4-11,14-15,17,27H,12-13,16,18-19H2,1-3H3,(H,37,38,39);1-2H3.
What are the key properties of 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane?
6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane has a molecular weight of 621.77 g/mol, XLogP of 8.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-12-methyl-10-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-2-pyridinyl]-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;ethane is sourced from PubChem (CID 163244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).