1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea

• ChemBase ID: 312720
• Molecular Formular: C17H16BrF3N4O
• Molecular Mass: 429.2343496
• Monoisotopic Mass: 428.04595781
• SMILES: N(C(=O)N[C@H]1CN(CC1)c1ccc(cn1)C(F)(F)F)c1c(cccc1)Br
• Canonical SMILES: O=C(Nc1ccccc1Br)N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
• InChIKey: JYILLRHXRVTRSH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
• Synonyms: SB705498

Database IDs

• CAS Number: 501951-42-4

CALCULATED PROPERTIES

• Acid pKa: 12.377394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7946053
• LogD (pH = 7.4): 3.9794333
• Log P: 3.9824395
• Molar Refractivity: 97.3317 cm^3
• Polarizability: 35.081684 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: TRPV

Product Information

• Salt Data: Free Base