(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid

C57H79F9N4O13 — CID 163539862

About (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid

(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid (PubChem CID 163539862) has the molecular formula C57H79F9N4O13 and a molecular weight of 1199.26 g/mol. Its IUPAC name is (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid.

Molecular Properties

• Compound Name: (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid
• PubChem CID: 163539862
• Molecular Formula: C57H79F9N4O13
• Molecular Weight: 1199.26 g/mol
• Exact Mass: 1198.55
• IUPAC Name: (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid
• SMILES: C.C[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)CC(=O)c1cc(F)c(F)cc1F.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1cc(F)c(F)cc1F.C[C@H](N)CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C.O=C(O)c1cc(F)c(F)cc1F
• InChI: InChI=1S/C20H26F3NO4.C17H22F3NO4.C12H24N2O3.C7H3F3O2.CH4/c1-11(6-16(25)12-7-14(22)15(23)8-13(12)21)9-24-18(26)17-19(2,3)10-27-20(4,5)28-17;1-9(7-21-16(25)15(24)17(2,3)8-22)4-14(23)10-5-12(19)13(20)6-11(10)18;1-8(13)6-14-10(15)9-11(2,3)7-16-12(4,5)17-9;8-4-2-6(10)5(9)1-3(4)7(11)12;/h7-8,11,17H,6,9-10H2,1-5H3,(H,24,26);5-6,9,15,22,24H,4,7-8H2,1-3H3,(H,21,25);8-9H,6-7,13H2,1-5H3,(H,14,15);1-2H,(H,11,12);1H4/t11-,17+;9-,15+;8-,9-;;/m110../s1
• InChIKey: FAESGZXEWUDJEN-RLBYORDMSA-N
• XLogP: 8.48
• TPSA: 262.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1199.26
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid?

The IUPAC name of (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid (CID 163539862) is (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid.

What is the SMILES notation for (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid?

The canonical SMILES for (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid is C.C[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)CC(=O)c1cc(F)c(F)cc1F.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1cc(F)c(F)cc1F.C[C@H](N)CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C.O=C(O)c1cc(F)c(F)cc1F.

What is the InChIKey of (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid?

The InChIKey is FAESGZXEWUDJEN-RLBYORDMSA-N. The full InChI is InChI=1S/C20H26F3NO4.C17H22F3NO4.C12H24N2O3.C7H3F3O2.CH4/c1-11(6-16(25)12-7-14(22)15(23)8-13(12)21)9-24-18(26)17-19(2,3)10-27-20(4,5)28-17;1-9(7-21-16(25)15(24)17(2,3)8-22)4-14(23)10-5-12(19)13(20)6-11(10)18;1-8(13)6-14-10(15)9-11(2,3)7-16-12(4,5)17-9;8-4-2-6(10)5(9)1-3(4)7(11)12;/h7-8,11,17H,6,9-10H2,1-5H3,(H,24,26);5-6,9,15,22,24H,4,7-8H2,1-3H3,(H,21,25);8-9H,6-7,13H2,1-5H3,(H,14,15);1-2H,(H,11,12);1H4/t11-,17+;9-,15+;8-,9-;;/m110../s1.

What are the key properties of (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid?

(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid has a molecular weight of 1199.26 g/mol, XLogP of 8.48, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid is sourced from PubChem (CID 163539862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).