ChemSpider 2D Image | (1'R,3R,10'S)-5-(2,2,2-Trifluoroethyl)-5'-{(1E)-3-[4-(trifluoromethyl)-1-piperidinyl]-1-propen-1-yl}spiro[1,2,5-thiadiazolidine-3,13'-tricyclo[8.2.1.0~3,8~]trideca[3,5,7]triene] 1,1-dioxide | C25H31F6N3O2S

(1'R,3R,10'S)-5-(2,2,2-Trifluoroethyl)-5'-{(1E)-3-[4-(trifluoromethyl)-1-piperidinyl]-1-propen-1-yl}spiro[1,2,5-thiadiazolidine-3,13'-tricyclo[8.2.1.03,8]trideca[3,5,7]triene] 1,1-dioxide

  • Molecular FormulaC25H31F6N3O2S
  • Average mass551.588 Da
  • Monoisotopic mass551.204102 Da
  • ChemSpider ID13095630
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1'R,3R,10'S)-5-(2,2,2-Trifluoroethyl)-5'-{(1E)-3-[4-(trifluoromethyl)-1-piperidinyl]-1-propen-1-yl}spiro[1,2,5-thiadiazolidine-3,13'-tricyclo[8.2.1.03,8]trideca[3,5,7]triene] 1,1-dioxide [ACD/IUPAC Name]
(6S,9R,11R)-5'-(2,2,2-trifluoroethyl)-2-{(1E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-en-1-yl}-5,6,7,8,9,10-hexahydrospiro[6,9-methanobenzo[8]annulene-11,3'-[1,2,5]thiadiazolidine] 1',1'-dioxide
(1'S,3R,10'R)-5-(2,2,2-trifluoroethyl)-6'-[(1E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-en-1-yl]spiro[1,2,5-thiadiazolidine-3,13'-tricyclo[8.2.1.03,8]tridecane]-3'(8'),4',6'-triene-1,1-dione
(3'R,6S,9R)-5,6,7,8,9,10-Hexahydro-5'-(2,2,2-trifluoroethyl)-2-[(1E)-3-[4-(trifluoromethyl)-1-piperidinyl]-1-propen-1-yl]spiro[6,9-methanobenzocyclooctene-11,3'-[1,2,5]thiadiazolidine] 1',1'-dioxide
623165-93-5 [RN]
CHEMBL196215
Cyclic sulfamide
MRK 003

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 591.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 16.28
ACD/KOC (pH 5.5): 70.24
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 679.54
ACD/KOC (pH 7.4): 2931.79
Polar Surface Area: 61 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 389.2±5.0 cm3

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