propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C28H28F9N3O4 — CID 86613801

About propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86613801) has the molecular formula C28H28F9N3O4 and a molecular weight of 641.53 g/mol. Its IUPAC name is propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 86613801
• Molecular Formula: C28H28F9N3O4
• Molecular Weight: 641.53 g/mol
• Exact Mass: 641.19
• IUPAC Name: propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CC[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CC(C)=O)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C28H28F9N3O4/c1-5-19-12-21(24-20(40(19)25(43)44-14(2)3)6-7-22(38-24)28(35,36)37)39(23(42)8-15(4)41)13-16-9-17(26(29,30)31)11-18(10-16)27(32,33)34/h6-7,9-11,14,19,21H,5,8,12-13H2,1-4H3/t19-,21+/m0/s1
• InChIKey: DRHKRQBSXPIHOZ-PZJWPPBQSA-N
• XLogP: 7.72
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.53
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86613801) is propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CC(C)=O)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is DRHKRQBSXPIHOZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H28F9N3O4/c1-5-19-12-21(24-20(40(19)25(43)44-14(2)3)6-7-22(38-24)28(35,36)37)39(23(42)8-15(4)41)13-16-9-17(26(29,30)31)11-18(10-16)27(32,33)34/h6-7,9-11,14,19,21H,5,8,12-13H2,1-4H3/t19-,21+/m0/s1.

What are the key properties of propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 641.53 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(3-oxobutanoyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86613801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).