3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione

C27H25F4N3O3 — CID 143550845

About 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione

3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione (PubChem CID 143550845) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 143550845
• Molecular Formula: C27H25F4N3O3
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.18
• IUPAC Name: 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn(CCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)c(=O)n(C(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C27H25F4N3O3/c1-17-14-33(25(37)34(23(17)35)24(36)18-6-3-2-4-7-18)11-5-10-32-15-20-13-26(20,16-32)21-9-8-19(12-22(21)28)27(29,30)31/h2-4,6-9,12,14,20H,5,10-11,13,15-16H2,1H3/t20?,26-/m0/s1
• InChIKey: IHELDIHIHUGUIN-GHZUAHJPSA-N
• XLogP: 3.83
• TPSA: 64.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione (CID 143550845) is 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)c(=O)n(C(=O)c2ccccc2)c1=O.

What is the InChIKey of 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione?

The InChIKey is IHELDIHIHUGUIN-GHZUAHJPSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-17-14-33(25(37)34(23(17)35)24(36)18-6-3-2-4-7-18)11-5-10-32-15-20-13-26(20,16-32)21-9-8-19(12-22(21)28)27(29,30)31/h2-4,6-9,12,14,20H,5,10-11,13,15-16H2,1H3/t20?,26-/m0/s1.

What are the key properties of 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione?

3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 515.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 143550845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).