N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

• ChemBase ID: 4967
• Molecular Formular: C23H30F3N3O3
• Molecular Mass: 453.4978096
• Monoisotopic Mass: 453.2239265
• SMILES: O=C(N)C1(CC1)CN1CCC(CC1)N(C1CC1)C(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
• Canonical SMILES: O=C(N(C1CCN(CC1)CC1(CC1)C(=O)N)C1CC1)c1ccc(cc1)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
• InChIKey: FAVXIEFZKPJZRT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
• IUPAC Traditional name: N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
• Synonyms: N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

Database IDs

• PubChem SID: 160968399; 99443787
• PubChem CID: 25263223

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.704575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4277712
• LogD (pH = 7.4): 0.09779468
• Log P: 1.6992276
• Molar Refractivity: 114.046 cm^3
• Polarizability: 43.07223 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.01
• LOG S: -4.01
• Solubility (Water): 4.42e-02 g/l

DETAILS

DrugBank - DB07316

Drug information: experimental