12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane

C33H46F3N7O2S — CID 153335748

IUPAC12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane
SMILESCC.CC1(C)CC2CCCNc3cccc(n3)SNC(=O)c3ccc(N4CCN(CC5CCC(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C31H40F3N7O2S.C2H6/c1-30(2)17-21-5-4-14-35-24-6-3-7-26(36-24)44-38-28(42)23-12-13-25(37-27(23)41(30)19-21)40-16-15-39(29(40)43)18-20-8-10-22(11-9-20)31(32,33)34;1-2/h3,6-7,12-13,20-22H,4-5,8-11,14-19H2,1-2H3,(H,35,36)(H,38,42);1-2H3
InChIKeyLXFICNXKDGLDDL-UHFFFAOYSA-N
MW661.84 g/mol
LogP7.36
Rot. Bonds3

About 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane

12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane (PubChem CID 153335748) has the molecular formula C33H46F3N7O2S and a molecular weight of 661.84 g/mol. Its IUPAC name is 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane.

Molecular Properties

Compound Name12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane
PubChem CID153335748
Molecular FormulaC33H46F3N7O2S
Molecular Weight661.84 g/mol
Exact Mass661.34
IUPAC Name12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane
SMILESCC.CC1(C)CC2CCCNc3cccc(n3)SNC(=O)c3ccc(N4CCN(CC5CCC(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C31H40F3N7O2S.C2H6/c1-30(2)17-21-5-4-14-35-24-6-3-7-26(36-24)44-38-28(42)23-12-13-25(37-27(23)41(30)19-21)40-16-15-39(29(40)43)18-20-8-10-22(11-9-20)31(32,33)34;1-2/h3,6-7,12-13,20-22H,4-5,8-11,14-19H2,1-2H3,(H,35,36)(H,38,42);1-2H3
InChIKeyLXFICNXKDGLDDL-UHFFFAOYSA-N
XLogP7.36
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane?
The IUPAC name of 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane (CID 153335748) is 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane.
What is the SMILES notation for 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane?
The canonical SMILES for 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane is CC.CC1(C)CC2CCCNc3cccc(n3)SNC(=O)c3ccc(N4CCN(CC5CCC(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane?
The InChIKey is LXFICNXKDGLDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O2S.C2H6/c1-30(2)17-21-5-4-14-35-24-6-3-7-26(36-24)44-38-28(42)23-12-13-25(37-27(23)41(30)19-21)40-16-15-39(29(40)43)18-20-8-10-22(11-9-20)31(32,33)34;1-2/h3,6-7,12-13,20-22H,4-5,8-11,14-19H2,1-2H3,(H,35,36)(H,38,42);1-2H3.
What are the key properties of 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane?
12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane has a molecular weight of 661.84 g/mol, XLogP of 7.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-[2-oxo-3-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazolidin-1-yl]-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane is sourced from PubChem (CID 153335748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).