2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane

C51H48BrF7N4O2 — CID 161394743

About 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane

2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane (PubChem CID 161394743) has the molecular formula C51H48BrF7N4O2 and a molecular weight of 962.87 g/mol. Its IUPAC name is 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane
• PubChem CID: 161394743
• Molecular Formula: C51H48BrF7N4O2
• Molecular Weight: 962.87 g/mol
• Exact Mass: 961.29
• IUPAC Name: 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane
• SMILES: Cc1cccc(C(CN)(Cc2ccccc2)c2cccc(C)c2)c1.FC(F)(F)Oc1cccc(C(CNc2ncc(Br)cn2)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1.[2H]CF
• InChI: InChI=1S/C27H20BrF6N3O2.C23H25N.CH3F/c28-21-15-35-24(36-16-21)37-17-25(14-18-6-2-1-3-7-18,19-8-4-10-22(12-19)38-26(29,30)31)20-9-5-11-23(13-20)39-27(32,33)34;1-18-8-6-12-21(14-18)23(17-24,16-20-10-4-3-5-11-20)22-13-7-9-19(2)15-22;1-2/h1-13,15-16H,14,17H2,(H,35,36,37);3-15H,16-17,24H2,1-2H3;1H3/i;;1D
• InChIKey: VTLKURKUJMVMLU-PRQZKWGPSA-N
• XLogP: 13.05
• TPSA: 82.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.87
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane?

The IUPAC name of 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane (CID 161394743) is 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane.

What is the SMILES notation for 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane?

The canonical SMILES for 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane is Cc1cccc(C(CN)(Cc2ccccc2)c2cccc(C)c2)c1.FC(F)(F)Oc1cccc(C(CNc2ncc(Br)cn2)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1.[2H]CF.

What is the InChIKey of 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane?

The InChIKey is VTLKURKUJMVMLU-PRQZKWGPSA-N. The full InChI is InChI=1S/C27H20BrF6N3O2.C23H25N.CH3F/c28-21-15-35-24(36-16-21)37-17-25(14-18-6-2-1-3-7-18,19-8-4-10-22(12-19)38-26(29,30)31)20-9-5-11-23(13-20)39-27(32,33)34;1-18-8-6-12-21(14-18)23(17-24,16-20-10-4-3-5-11-20)22-13-7-9-19(2)15-22;1-2/h1-13,15-16H,14,17H2,(H,35,36,37);3-15H,16-17,24H2,1-2H3;1H3/i;;1D.

What are the key properties of 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane?

2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane has a molecular weight of 962.87 g/mol, XLogP of 13.05, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(3-methylphenyl)-3-phenylpropan-1-amine;5-bromo-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine;deuterio(fluoro)methane is sourced from PubChem (CID 161394743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).