(1S,6R)-3-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

• ChemBase ID: 5672
• Molecular Formular: C19H17F6N5O
• Molecular Mass: 445.3615992
• Monoisotopic Mass: 445.13372951
• SMILES: C1(=CC[C@H](c2cc(c(cc2F)F)F)[C@@H](N)C1)C(=O)N1CCn2c(nnc2C1)C(F)(F)F
• Canonical SMILES: N[C@H]1CC(=CC[C@@H]1c1cc(F)c(cc1F)F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F
• InChI: InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
• InChIKey: NVVSPGQEXMJZIR-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
• IUPAC Traditional name: (1S,6R)-3-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
• Synonyms: (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE

Database IDs

• PubChem SID: 99444515; 160969099
• PubChem CID: 11974440

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1604246
• LogD (pH = 7.4): -0.33984232
• Log P: 1.8404983
• Molar Refractivity: 100.3694 cm^3
• Polarizability: 35.836834 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -4.5
• Solubility (Water): 1.41e-02 g/l

DETAILS

DrugBank - DB08044

Drug information: experimental