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

C25H29F6N3O2S — CID 10325236

IUPAC(1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(C#CCN3CCC(C(F)(F)F)CC3)ccc2C1
InChIInChI=1S/C25H29F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h3-4,12,20-22,32H,5-11,13-16H2/t21-,22+,23-/m1/s1
InChIKeyORTCASXIFINIEN-XPWALMASSA-N
MW549.58 g/mol
LogP3.89
Rot. Bonds2

About (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 10325236) has the molecular formula C25H29F6N3O2S and a molecular weight of 549.58 g/mol. Its IUPAC name is (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID10325236
Molecular FormulaC25H29F6N3O2S
Molecular Weight549.58 g/mol
Exact Mass549.19
IUPAC Name(1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(C#CCN3CCC(C(F)(F)F)CC3)ccc2C1
InChIInChI=1S/C25H29F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h3-4,12,20-22,32H,5-11,13-16H2/t21-,22+,23-/m1/s1
InChIKeyORTCASXIFINIEN-XPWALMASSA-N
XLogP3.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 10325236) is (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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]2Cc2cc(C#CCN3CCC(C(F)(F)F)CC3)ccc2C1.
What is the InChIKey of (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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 ORTCASXIFINIEN-XPWALMASSA-N. The full InChI is InChI=1S/C25H29F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h3-4,12,20-22,32H,5-11,13-16H2/t21-,22+,23-/m1/s1.
What are the key properties of (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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 549.58 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,10'R)-2-(2,2,2-trifluoroethyl)-5'-[3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-ynyl]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 10325236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).