2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine

C22H28F3N3O3S — CID 10050450

IUPAC2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine
SMILESNCCOCCC#Cc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C22H28F3N3O3S/c23-22(24,25)15-28-14-21(27-32(28,29)30)19-6-7-20(21)13-18-11-16(4-5-17(18)12-19)3-1-2-9-31-10-8-26/h4-5,11,19-20,27H,2,6-10,12-15,26H2/t19-,20+,21-/m1/s1
InChIKeyFGDYKTIZCAPASH-QHAWAJNXSA-N
MW471.55 g/mol
LogP1.98
Rot. Bonds5

About 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine

2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine (PubChem CID 10050450) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine
PubChem CID10050450
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine
SMILESNCCOCCC#Cc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C22H28F3N3O3S/c23-22(24,25)15-28-14-21(27-32(28,29)30)19-6-7-20(21)13-18-11-16(4-5-17(18)12-19)3-1-2-9-31-10-8-26/h4-5,11,19-20,27H,2,6-10,12-15,26H2/t19-,20+,21-/m1/s1
InChIKeyFGDYKTIZCAPASH-QHAWAJNXSA-N
XLogP1.98
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine?
The IUPAC name of 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine (CID 10050450) is 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine.
What is the SMILES notation for 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine?
The canonical SMILES for 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine is NCCOCCC#Cc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine?
The InChIKey is FGDYKTIZCAPASH-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c23-22(24,25)15-28-14-21(27-32(28,29)30)19-6-7-20(21)13-18-11-16(4-5-17(18)12-19)3-1-2-9-31-10-8-26/h4-5,11,19-20,27H,2,6-10,12-15,26H2/t19-,20+,21-/m1/s1.
What are the key properties of 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine?
2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine has a molecular weight of 471.55 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]but-3-ynoxy]ethanamine is sourced from PubChem (CID 10050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).