4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one

C23H18F4N2O3 — CID 161049158

About 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one

4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 161049158) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
• PubChem CID: 161049158
• Molecular Formula: C23H18F4N2O3
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.13
• IUPAC Name: 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
• SMILES: O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ccccc2)n1
• InChI: InChI=1S/C23H18F4N2O3/c24-17-10-15(8-9-20(17)32-23(25,26)27)16(13-6-7-13)11-19(30)18-12-21(31)29-22(28-18)14-4-2-1-3-5-14/h1-5,8-10,12-13,16H,6-7,11H2,(H,28,29,31)/t16-/m1/s1
• InChIKey: UBWZEJZBWWLTCR-MRXNPFEDSA-N
• XLogP: 5.24
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?

The IUPAC name of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one (CID 161049158) is 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ccccc2)n1.

What is the InChIKey of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?

The InChIKey is UBWZEJZBWWLTCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c24-17-10-15(8-9-20(17)32-23(25,26)27)16(13-6-7-13)11-19(30)18-12-21(31)29-22(28-18)14-4-2-1-3-5-14/h1-5,8-10,12-13,16H,6-7,11H2,(H,28,29,31)/t16-/m1/s1.

What are the key properties of 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one?

4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 446.40 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 161049158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).