2-[(Isopropylcarbamoyl)Amino]-N-(2-{[(1S,2R)-2-{[4-(Methylsulfanyl)Benzoyl]Amino}Cyclohexyl]Amino}-2-Oxoethyl)-5-(Trifluoromethyl)Benzamide
[CAS# 445479-97-0]

Identification

• Name: 2-[(Isopropylcarbamoyl)Amino]-N-(2-{[(1S,2R)-2-{[4-(Methylsulfanyl)Benzoyl]Amino}Cyclohexyl]Amino}-2-Oxoethyl)-5-(Trifluoromethyl)Benzamide
• Synonyms: [445479-97-0]; 2-(3-isopropylureido)-N-(2-((1S,2R)-2-(4-(methylthio)benzamido)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide; 2-[(Isopropylaminocarbonyl)amino]-N-[2-[[cis-2-[[4-(methylthio)benzoyl]amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• Molecular Formula: C₂₈H₃₄F₃N₅O₄S
• Molecular Weight: 593.66
• CAS Registry Number: 445479-97-0
• SMILES: CC(C)NC(=O)NC1=C(C=C(C=C1)C(F)(F)F)C(=O)NCC(=O)N[C@H]2CCCC[C@H]2NC(=O)C3=CC=C(C=C3)SC
• InChI: 1S/C28H34F3N5O4S/c1-16(2)33-27(40)36-21-13-10-18(28(29,30)31)14-20(21)26(39)32-15-24(37)34-22-6-4-5-7-23(22)35-25(38)17-8-11-19(41-3)12-9-17/h8-14,16,22-23H,4-7,15H2,1-3H3,(H,32,39)(H,34,37)(H,35,38)(H2,33,36,40)/t22-,23+/m0/s1
• InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 764.9±60.0°C at 760 mmHg (Cal.)
• Flash point: 416.4±32.9°C (Cal.)
• Refractive index: 1.591 (Cal.)
• solubility: Soluble to 100 mM in DMSO and to 10 mM in ethanol