Methyl 1-methyl-5-({4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl}sulfonyl)-1H-pyrrole-2-carboxylate
[CAS# 684212-18-8]

Identification

• Name: Methyl 1-methyl-5-({4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl}sulfonyl)-1H-pyrrole-2-carboxylate
• Synonyms: 1H-Pyrrole-2-carboxylic acid, 5-[[hexahydro-4-[4-(trifluoromethyl)-2-pyridinyl]-1H-1,4-diazepin-1-yl]sulfonyl]-1-methyl-, methyl ester
• Molecular Formula: C₁₈H₂₁F₃N₄O₄S
• Molecular Weight: 446.44
• CAS Registry Number: 684212-18-8
• SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N2CCCN(CC2)c3nccc(c3)C(F)(F)F
• InChI: 1S/C18H21F3N4O4S/c1-23-14(17(26)29-2)4-5-16(23)30(27,28)25-9-3-8-24(10-11-25)15-12-13(6-7-22-15)18(19,20)21/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: KCPWYWJRRAUCOF-UHFFFAOYSA-N

Properties

• Density: 1.44g/cm³ (Cal.)
• Boiling point: 602.873°C at 760 mmHg (Cal.)
• Flash point: 318.406°C (Cal.)
• Refractive index: 1.589 (Cal.)