1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one

C₃₁H₂₈F₄N₄O₃ — CID 159689692

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one (PubChem CID 159689692) has the molecular formula C₃₁H₂₈F₄N₄O₃ and a molecular weight of 580.58 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
• PubChem CID: 159689692
• Molecular Formula: C₃₁H₂₈F₄N₄O₃
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.21
• IUPAC Name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
• SMILES: CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OC
• InChI: InChI=1S/C31H28F4N4O3/c1-4-27(41)26-18-23(7-10-28(26)42-3)37-30-36-12-11-29(38-30)39(2)24-8-5-19(6-9-24)15-25(40)16-20-13-21(31(33,34)35)17-22(32)14-20/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38)
• InChIKey: QNNDRAIWZUBZIX-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?

The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one (CID 159689692) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one.

What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?

The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one is CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.

What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?

The InChIKey is QNNDRAIWZUBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O3/c1-4-27(41)26-18-23(7-10-28(26)42-3)37-30-36-12-11-29(38-30)39(2)24-8-5-19(6-9-24)15-25(40)16-20-13-21(31(33,34)35)17-22(32)14-20/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38).

What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one?

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one has a molecular weight of 580.58 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one is sourced from PubChem (CID 159689692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159689692 — identifiers, structure, computed properties (public domain)

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