10-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217053
• Molecular Formular: C30H21F3N4O2
• Molecular Mass: 526.5085496
• Monoisotopic Mass: 526.16166059
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H21F3N4O2/c31-30(32,33)18-6-5-7-19(16-18)35-12-14-36(15-13-35)29(39)24-17-23-20-8-3-4-11-25(20)37-27(23)26(34-24)21-9-1-2-10-22(21)28(37)38/h1-11,16-17H,12-15H2
• InChIKey: QHBDOQVXTRCLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 10-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272963
• PubChem CID: 16407190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.406469
• LogD (pH = 7.4): 5.4069514
• Log P: 5.4069576
• Molar Refractivity: 140.9844 cm^3
• Polarizability: 55.34536 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds