13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C21H26F3N5O3S — CID 78323380

IUPAC13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESO=C1c2cnc3[nH]ccc3c2N(C2CCC(CN3CCCS3(=O)=O)CC2)CN1CC(F)(F)F
InChIInChI=1S/C21H26F3N5O3S/c22-21(23,24)12-27-13-29(18-16-6-7-25-19(16)26-10-17(18)20(27)30)15-4-2-14(3-5-15)11-28-8-1-9-33(28,31)32/h6-7,10,14-15H,1-5,8-9,11-13H2,(H,25,26)
InChIKeyXQTCWFMPCNVALA-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.94
Rot. Bonds4

About 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 78323380) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

Compound Name13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
PubChem CID78323380
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILESO=C1c2cnc3[nH]ccc3c2N(C2CCC(CN3CCCS3(=O)=O)CC2)CN1CC(F)(F)F
InChIInChI=1S/C21H26F3N5O3S/c22-21(23,24)12-27-13-29(18-16-6-7-25-19(16)26-10-17(18)20(27)30)15-4-2-14(3-5-15)11-28-8-1-9-33(28,31)32/h6-7,10,14-15H,1-5,8-9,11-13H2,(H,25,26)
InChIKeyXQTCWFMPCNVALA-UHFFFAOYSA-N
XLogP2.94
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The IUPAC name of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 78323380) is 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.
What is the SMILES notation for 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The canonical SMILES for 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is O=C1c2cnc3[nH]ccc3c2N(C2CCC(CN3CCCS3(=O)=O)CC2)CN1CC(F)(F)F.
What is the InChIKey of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
The InChIKey is XQTCWFMPCNVALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c22-21(23,24)12-27-13-29(18-16-6-7-25-19(16)26-10-17(18)20(27)30)15-4-2-14(3-5-15)11-28-8-1-9-33(28,31)32/h6-7,10,14-15H,1-5,8-9,11-13H2,(H,25,26).
What are the key properties of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?
13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 485.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-(2,2,2-trifluoroethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 78323380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).