6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[4-(trifluoromethyl)phenyl]heptanamide

• ChemBase ID: 127706
• Molecular Formular: C19H25F3N4O
• Molecular Mass: 382.4232096
• Monoisotopic Mass: 382.1980461
• SMILES: FC(F)(F)c1ccc(cc1)NC(=O)CCCCC(NCCc1c[nH]cn1)C
• Canonical SMILES: CC(NCCc1c[nH]cn1)CCCCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)
• InChIKey: PMKJGGBYYNEYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[4-(trifluoromethyl)phenyl]heptanamide
• IUPAC Traditional name: 6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[4-(trifluoromethyl)phenyl]heptanamide
• Synonyms: HTMT; Histamine trifluoromethyl toluidide

Database IDs

• CAS Number: 103827-16-3
• PubChem SID: 162222024
• PubChem CID: 124846
• Chemspider ID: 111155
• IUPHAR ligand ID: 1273
• Wikipedia Title: Histamine_trifluoromethyl_toluidide

CALCULATED PROPERTIES

• Acid pKa: 13.976341
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48205054
• LogD (pH = 7.4): 0.68487835
• Log P: 3.3531291
• Molar Refractivity: 99.8488 cm^3
• Polarizability: 36.98255 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true