1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C19H18F7N5O — CID 87311147

About 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 87311147) has the molecular formula C19H18F7N5O and a molecular weight of 465.37 g/mol. Its IUPAC name is 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 87311147
• Molecular Formula: C19H18F7N5O
• Molecular Weight: 465.37 g/mol
• Exact Mass: 465.14
• IUPAC Name: 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCNc1nc(Nc2cc(C(F)(F)F)ccc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C19H18F7N5O/c20-13-5-4-11(18(21,22)23)9-14(13)29-17-28-10-12(19(24,25)26)16(30-17)27-6-2-8-31-7-1-3-15(31)32/h4-5,9-10H,1-3,6-8H2,(H2,27,28,29,30)
• InChIKey: ATEYDLJAZHCPPA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.37
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 87311147) is 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2cc(C(F)(F)F)ccc2F)ncc1C(F)(F)F.

What is the InChIKey of 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is ATEYDLJAZHCPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F7N5O/c20-13-5-4-11(18(21,22)23)9-14(13)29-17-28-10-12(19(24,25)26)16(30-17)27-6-2-8-31-7-1-3-15(31)32/h4-5,9-10H,1-3,6-8H2,(H2,27,28,29,30).

What are the key properties of 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 465.37 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 87311147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).