6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

C35H41F3N4OS — CID 163245566

About 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 163245566) has the molecular formula C35H41F3N4OS and a molecular weight of 622.80 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 Name: 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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: 163245566
• Molecular Formula: C35H41F3N4OS
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.30
• IUPAC Name: 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(C1CC3(CCN(C)CC3)C1)C(CC1(C(F)(F)F)CC1)CO2
• InChI: InChI=1S/C35H41F3N4OS/c1-22-6-4-7-23(2)30(22)28-17-29-40-32(39-28)41-44-27-9-5-8-24(16-27)31(25-18-33(19-25)12-14-42(3)15-13-33)26(21-43-29)20-34(10-11-34)35(36,37)38/h4-9,16-17,25-26,31H,10-15,18-21H2,1-3H3,(H,39,40,41)
• InChIKey: VWTJHCZVZTVNRJ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 163245566) is 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(C1CC3(CCN(C)CC3)C1)C(CC1(C(F)(F)F)CC1)CO2.

What is the InChIKey of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 VWTJHCZVZTVNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4OS/c1-22-6-4-7-23(2)30(22)28-17-29-40-32(39-28)41-44-27-9-5-8-24(16-27)31(25-18-33(19-25)12-14-42(3)15-13-33)26(21-43-29)20-34(10-11-34)35(36,37)38/h4-9,16-17,25-26,31H,10-15,18-21H2,1-3H3,(H,39,40,41).

What are the key properties of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?

6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 622.80 g/mol, XLogP of 8.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 163245566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).