5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C25H25F4N5O2S — CID 23571209

IUPAC5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H25F4N5O2S/c1-33-23(15-4-8-21(26)9-5-15)30-22(31-33)17-3-2-16-11-19-6-7-20(12-18(16)10-17)24(19)13-34(14-25(27,28)29)37(35,36)32-24/h2-5,8-10,19-20,32H,6-7,11-14H2,1H3
InChIKeyLDAMGQJXIAYNJD-UHFFFAOYSA-N
MW535.57 g/mol
LogP3.86
Rot. Bonds3

About 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 23571209) has the molecular formula C25H25F4N5O2S and a molecular weight of 535.57 g/mol. Its IUPAC name is 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID23571209
Molecular FormulaC25H25F4N5O2S
Molecular Weight535.57 g/mol
Exact Mass535.17
IUPAC Name5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H25F4N5O2S/c1-33-23(15-4-8-21(26)9-5-15)30-22(31-33)17-3-2-16-11-19-6-7-20(12-18(16)10-17)24(19)13-34(14-25(27,28)29)37(35,36)32-24/h2-5,8-10,19-20,32H,6-7,11-14H2,1H3
InChIKeyLDAMGQJXIAYNJD-UHFFFAOYSA-N
XLogP3.86
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 23571209) is 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)nc1-c1ccc(F)cc1.
What is the InChIKey of 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is LDAMGQJXIAYNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O2S/c1-33-23(15-4-8-21(26)9-5-15)30-22(31-33)17-3-2-16-11-19-6-7-20(12-18(16)10-17)24(19)13-34(14-25(27,28)29)37(35,36)32-24/h2-5,8-10,19-20,32H,6-7,11-14H2,1H3.
What are the key properties of 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 535.57 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 23571209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).