(2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

C32H34F3N3O4 — CID 140668850

About (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 140668850) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 140668850
• Molecular Formula: C32H34F3N3O4
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.25
• IUPAC Name: (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-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(N2C[C@@H]3CCC[C@@H](NCCc4ccccc4)[C@H]3C2)cc1
• InChI: InChI=1S/C32H34F3N3O4/c1-2-21-17-25(30(40)42-31(41)32(33,34)35)29(39)37-28(21)22-11-13-24(14-12-22)38-18-23-9-6-10-27(26(23)19-38)36-16-15-20-7-4-3-5-8-20/h3-5,7-8,11-14,17,23,26-27,36H,2,6,9-10,15-16,18-19H2,1H3,(H,37,39)/t23-,26-,27+/m0/s1
• InChIKey: GSIYIPPDTPVNTP-MSLLRLGPSA-N
• XLogP: 5.29
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.29
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-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (CID 140668850) is (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-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(N2C[C@@H]3CCC[C@@H](NCCc4ccccc4)[C@H]3C2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

The InChIKey is GSIYIPPDTPVNTP-MSLLRLGPSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-2-21-17-25(30(40)42-31(41)32(33,34)35)29(39)37-28(21)22-11-13-24(14-12-22)38-18-23-9-6-10-27(26(23)19-38)36-16-15-20-7-4-3-5-8-20/h3-5,7-8,11-14,17,23,26-27,36H,2,6,9-10,15-16,18-19H2,1H3,(H,37,39)/t23-,26-,27+/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?

(2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 581.64 g/mol, XLogP of 5.29, 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-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 140668850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).