(1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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

C25H31F6N3O3S — CID 89268409

IUPAC(1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/C[N+]3([O-])CCC(C(F)(F)F)CC3)cc2C1
InChIInChI=1S/C25H31F6N3O3S/c26-24(27,28)16-33-15-23(32-38(33,36)37)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-34(35)10-7-20(8-11-34)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t20?,21-,22+,23+,34?/m0/s1
InChIKeyVTZQUXUQSWFCSF-AIRNAZEJSA-N
MW567.60 g/mol
LogP4.56
Rot. Bonds4

About (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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 89268409) has the molecular formula C25H31F6N3O3S and a molecular weight of 567.60 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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 CID89268409
Molecular FormulaC25H31F6N3O3S
Molecular Weight567.60 g/mol
Exact Mass567.20
IUPAC Name(1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/C[N+]3([O-])CCC(C(F)(F)F)CC3)cc2C1
InChIInChI=1S/C25H31F6N3O3S/c26-24(27,28)16-33-15-23(32-38(33,36)37)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-34(35)10-7-20(8-11-34)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t20?,21-,22+,23+,34?/m0/s1
InChIKeyVTZQUXUQSWFCSF-AIRNAZEJSA-N
XLogP4.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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 89268409) is (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/C[N+]3([O-])CCC(C(F)(F)F)CC3)cc2C1.
What is the InChIKey of (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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 VTZQUXUQSWFCSF-AIRNAZEJSA-N. The full InChI is InChI=1S/C25H31F6N3O3S/c26-24(27,28)16-33-15-23(32-38(33,36)37)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-34(35)10-7-20(8-11-34)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t20?,21-,22+,23+,34?/m0/s1.
What are the key properties of (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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 567.60 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,10'S)-5'-[(E)-3-[1-oxido-4-(trifluoromethyl)piperidin-1-ium-1-yl]prop-1-enyl]-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 89268409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).