5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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

C24H22F4N4O3S — CID 23571175

IUPAC5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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
SMILESO=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(-c3nnc(-c4ccc(F)cc4)o3)ccc2C1
InChIInChI=1S/C24H22F4N4O3S/c25-20-7-3-14(4-8-20)21-29-30-22(35-21)16-2-1-15-10-18-5-6-19(11-17(15)9-16)23(18)12-32(13-24(26,27)28)36(33,34)31-23/h1-4,7-9,18-19,31H,5-6,10-13H2
InChIKeyMYSSMKDPDAOZRL-UHFFFAOYSA-N
MW522.52 g/mol
LogP4.12
Rot. Bonds3

About 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-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 23571175) has the molecular formula C24H22F4N4O3S and a molecular weight of 522.52 g/mol. Its IUPAC name is 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-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 CID23571175
Molecular FormulaC24H22F4N4O3S
Molecular Weight522.52 g/mol
Exact Mass522.13
IUPAC Name5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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
SMILESO=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(-c3nnc(-c4ccc(F)cc4)o3)ccc2C1
InChIInChI=1S/C24H22F4N4O3S/c25-20-7-3-14(4-8-20)21-29-30-22(35-21)16-2-1-15-10-18-5-6-19(11-17(15)9-16)23(18)12-32(13-24(26,27)28)36(33,34)31-23/h1-4,7-9,18-19,31H,5-6,10-13H2
InChIKeyMYSSMKDPDAOZRL-UHFFFAOYSA-N
XLogP4.12
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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

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Frequently Asked Questions

What is the IUPAC name of 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-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 23571175) is 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-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 O=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(-c3nnc(-c4ccc(F)cc4)o3)ccc2C1.
What is the InChIKey of 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 MYSSMKDPDAOZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3S/c25-20-7-3-14(4-8-20)21-29-30-22(35-21)16-2-1-15-10-18-5-6-19(11-17(15)9-16)23(18)12-32(13-24(26,27)28)36(33,34)31-23/h1-4,7-9,18-19,31H,5-6,10-13H2.
What are the key properties of 5'-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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)-1,3,4-oxadiazol-2-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 522.52 g/mol, XLogP of 4.12, 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)-1,3,4-oxadiazol-2-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 23571175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).