tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H24F4N2O3 — CID 59585496

About tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59585496) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 59585496
• Molecular Formula: C23H24F4N2O3
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.17
• IUPAC Name: tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(31)29-10-9-16-15(13-29)5-4-6-19(16)28-20(30)12-14-7-8-17(18(24)11-14)23(25,26)27/h4-8,11H,9-10,12-13H2,1-3H3,(H,28,30)
• InChIKey: OAWQSANEIRFIBW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59585496) is tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1.

What is the InChIKey of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is OAWQSANEIRFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c1-22(2,3)32-21(31)29-10-9-16-15(13-29)5-4-6-19(16)28-20(30)12-14-7-8-17(18(24)11-14)23(25,26)27/h4-8,11H,9-10,12-13H2,1-3H3,(H,28,30).

What are the key properties of tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59585496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).