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;ethane

C37H47F3N4OS — CID 163245565

IUPAC6-(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;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(C1CC3(CCN(C)CC3)C1)C(CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C35H41F3N4OS.C2H6/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;1-2/h4-9,16-17,25-26,31H,10-15,18-21H2,1-3H3,(H,39,40,41);1-2H3
InChIKeyPGQWZBKKYPFMRF-UHFFFAOYSA-N
MW652.87 g/mol
LogP9.85
Rot. Bonds4

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;ethane

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;ethane (PubChem CID 163245565) has the molecular formula C37H47F3N4OS and a molecular weight of 652.87 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;ethane.

Molecular Properties

Compound Name6-(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;ethane
PubChem CID163245565
Molecular FormulaC37H47F3N4OS
Molecular Weight652.87 g/mol
Exact Mass652.34
IUPAC Name6-(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;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(C1CC3(CCN(C)CC3)C1)C(CC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C35H41F3N4OS.C2H6/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;1-2/h4-9,16-17,25-26,31H,10-15,18-21H2,1-3H3,(H,39,40,41);1-2H3
InChIKeyPGQWZBKKYPFMRF-UHFFFAOYSA-N
XLogP9.85
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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;ethane with MolForge

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Related Compounds

4-(4-Fluorophenoxy)-6-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidine
CID 156255946
N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]-3-[[fluoro-[2-(oxan-4-yl)ethyl]amino]-hydroxymethyl]benzenesulfonamide
CID 163242752
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
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
(11R)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;trifluoromethylbenzene
CID 163243617
12-[(6-Chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 163244098
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
6-(2,6-Dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2lambda6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244173
6-(2,6-Dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2lambda6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163244583
(11R)-6-(2,6-dimethylphenyl)-12-[[3-methoxypropyl(propyl)amino]methyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245043
(11R)-6-(2,6-dimethylphenyl)-12-(6-methylspiro[3.3]heptan-2-yl)-2,2-dioxo-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2lambda6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;ethane;molecular hydrogen
CID 163245074
6-(2,6-Dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2lambda6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163245098

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;ethane?
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;ethane (CID 163245565) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is PGQWZBKKYPFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4OS.C2H6/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;1-2/h4-9,16-17,25-26,31H,10-15,18-21H2,1-3H3,(H,39,40,41);1-2H3.
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;ethane?
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;ethane has a molecular weight of 652.87 g/mol, XLogP of 9.85, 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;ethane is sourced from PubChem (CID 163245565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).