1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione

C24H19ClF3N3O4S — CID 86756606

IUPAC1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCN(C(=O)C(F)(F)F)C4)cc1
InChIInChI=1S/C24H19ClF3N3O4S/c1-35-13-4-2-12(3-5-13)19-20-14-8-9-30(23(34)24(26,27)28)11-16(14)36-22(20)29-15(21(19)25)10-31-17(32)6-7-18(31)33/h2-5H,6-11H2,1H3
InChIKeyPZHJIHALJMCTDP-UHFFFAOYSA-N
MW537.95 g/mol
LogP4.72
Rot. Bonds4

About 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione

1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 86756606) has the molecular formula C24H19ClF3N3O4S and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
PubChem CID86756606
Molecular FormulaC24H19ClF3N3O4S
Molecular Weight537.95 g/mol
Exact Mass537.07
IUPAC Name1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCN(C(=O)C(F)(F)F)C4)cc1
InChIInChI=1S/C24H19ClF3N3O4S/c1-35-13-4-2-12(3-5-13)19-20-14-8-9-30(23(34)24(26,27)28)11-16(14)36-22(20)29-15(21(19)25)10-31-17(32)6-7-18(31)33/h2-5H,6-11H2,1H3
InChIKeyPZHJIHALJMCTDP-UHFFFAOYSA-N
XLogP4.72
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione (CID 86756606) is 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCN(C(=O)C(F)(F)F)C4)cc1.
What is the InChIKey of 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is PZHJIHALJMCTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4S/c1-35-13-4-2-12(3-5-13)19-20-14-8-9-30(23(34)24(26,27)28)11-16(14)36-22(20)29-15(21(19)25)10-31-17(32)6-7-18(31)33/h2-5H,6-11H2,1H3.
What are the key properties of 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 537.95 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[12-chloro-13-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 86756606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).