(2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

C30H30F3N3O4 — CID 89421773

About (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 89421773) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 89421773
• Molecular Formula: C30H30F3N3O4
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2CCC(C3(NCc4ccccc4)CC3)C2)cc1
• InChI: InChI=1S/C30H30F3N3O4/c1-2-20-16-24(27(38)40-28(39)30(31,32)33)26(37)35-25(20)21-8-10-23(11-9-21)36-15-12-22(18-36)29(13-14-29)34-17-19-6-4-3-5-7-19/h3-11,16,22,34H,2,12-15,17-18H2,1H3,(H,35,37)
• InChIKey: WLEWFINPIVOHTG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (CID 89421773) is (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is CCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2CCC(C3(NCc4ccccc4)CC3)C2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

The InChIKey is WLEWFINPIVOHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-2-20-16-24(27(38)40-28(39)30(31,32)33)26(37)35-25(20)21-8-10-23(11-9-21)36-15-12-22(18-36)29(13-14-29)34-17-19-6-4-3-5-7-19/h3-11,16,22,34H,2,12-15,17-18H2,1H3,(H,35,37).

What are the key properties of (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

(2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 553.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 6-[4-[3-[1-(benzylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 89421773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).