(1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C25H28F6N4O2S2 — CID 23571105

About (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 23571105) has the molecular formula C25H28F6N4O2S2 and a molecular weight of 594.65 g/mol. Its IUPAC name is (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
• PubChem CID: 23571105
• Molecular Formula: C25H28F6N4O2S2
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.16
• IUPAC Name: (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
• SMILES: O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
• InChI: InChI=1S/C25H28F6N4O2S2/c26-24(27,28)14-35-13-23(33-39(35,36)37)19-3-4-20(23)11-17-9-16(2-1-15(17)10-19)22-32-12-21(38-22)34-7-5-18(6-8-34)25(29,30)31/h1-2,9,12,18-20,33H,3-8,10-11,13-14H2/t19-,20+,23+/m0/s1
• InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
• XLogP: 5.16
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 23571105) is (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1.

What is the InChIKey of (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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 DDBUSUIOOVEUAC-MIZPHKNDSA-N. The full InChI is InChI=1S/C25H28F6N4O2S2/c26-24(27,28)14-35-13-23(33-39(35,36)37)19-3-4-20(23)11-17-9-16(2-1-15(17)10-19)22-32-12-21(38-22)34-7-5-18(6-8-34)25(29,30)31/h1-2,9,12,18-20,33H,3-8,10-11,13-14H2/t19-,20+,23+/m0/s1.

What are the key properties of (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?

(1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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 594.65 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-2-yl]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 23571105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).