(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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

C22H27F3N4O2S — CID 58631347

IUPAC(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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
SMILESCC(C)n1cnc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)c1
InChIInChI=1S/C22H27F3N4O2S/c1-14(2)28-10-20(26-13-28)16-4-3-15-8-18-5-6-19(9-17(15)7-16)21(18)11-29(12-22(23,24)25)32(30,31)27-21/h3-4,7,10,13-14,18-19,27H,5-6,8-9,11-12H2,1-2H3/t18-,19+,21-/m1/s1
InChIKeyRJOKASZIMZRHMX-SVFBPWRDSA-N
MW468.55 g/mol
LogP3.71
Rot. Bonds3

About (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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

(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 58631347) has the molecular formula C22H27F3N4O2S and a molecular weight of 468.55 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 Name(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 CID58631347
Molecular FormulaC22H27F3N4O2S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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
SMILESCC(C)n1cnc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)c1
InChIInChI=1S/C22H27F3N4O2S/c1-14(2)28-10-20(26-13-28)16-4-3-15-8-18-5-6-19(9-17(15)7-16)21(18)11-29(12-22(23,24)25)32(30,31)27-21/h3-4,7,10,13-14,18-19,27H,5-6,8-9,11-12H2,1-2H3/t18-,19+,21-/m1/s1
InChIKeyRJOKASZIMZRHMX-SVFBPWRDSA-N
XLogP3.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 58631347) is (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 CC(C)n1cnc(-c2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)c1.
What is the InChIKey of (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 RJOKASZIMZRHMX-SVFBPWRDSA-N. The full InChI is InChI=1S/C22H27F3N4O2S/c1-14(2)28-10-20(26-13-28)16-4-3-15-8-18-5-6-19(9-17(15)7-16)21(18)11-29(12-22(23,24)25)32(30,31)27-21/h3-4,7,10,13-14,18-19,27H,5-6,8-9,11-12H2,1-2H3/t18-,19+,21-/m1/s1.
What are the key properties of (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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?
(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 468.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-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 58631347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).