(3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one

C108H103F24N7O25 — CID 157067116

About (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one

(3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one (PubChem CID 157067116) has the molecular formula C108H103F24N7O25 and a molecular weight of 2354.99 g/mol. Its IUPAC name is (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one
• PubChem CID: 157067116
• Molecular Formula: C108H103F24N7O25
• Molecular Weight: 2354.99 g/mol
• Exact Mass: 2353.66
• IUPAC Name: (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one
• SMILES: CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1.CC1(C)OC(=O)CC(=O)O1.CCc1ccccc1.COC(=O)CC(=O)Cc1cc(F)c(F)cc1F.FC(F)(F)c1nnc2n1CCNC2.N=O.NO.O=C(C[C@@H](O)Cc1cc(F)c(F)cc1F)NOCc1ccccc1.O=C(O)C[C@@H](O)Cc1cc(F)c(F)cc1F.O=C(O)C[C@H](Cc1ccccc1)Cc1cc(F)c(F)cc1F.O=C(O)Cc1cc(F)c(F)cc1F.O=C1CC(Cc2cc(F)c(F)cc2F)C1
• InChI: InChI=1S/C17H16F3NO3.C17H15F3O2.C14H11F3O5.C11H9F3O3.C11H9F3O.C10H9F3O3.C8H5F3O2.C8H10.C6H7F3N4.C6H8O4.H3NO.HNO/c18-14-9-16(20)15(19)7-12(14)6-13(22)8-17(23)21-24-10-11-4-2-1-3-5-11;18-14-10-16(20)15(19)9-13(14)7-12(8-17(21)22)6-11-4-2-1-3-5-11;1-14(2)21-12(19)11(13(20)22-14)10(18)4-6-3-8(16)9(17)5-7(6)15;1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12;12-9-5-11(14)10(13)4-7(9)1-6-2-8(15)3-6;11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;9-5-3-7(11)6(10)1-4(5)2-8(12)13;1-2-8-6-4-3-5-7-8;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;1-6(2)9-4(7)3-5(8)10-6;2*1-2/h1-5,7,9,13,22H,6,8,10H2,(H,21,23);1-5,9-10,12H,6-8H2,(H,21,22);3,5,18H,4H2,1-2H3;3,5H,2,4H2,1H3;4-6H,1-3H2;2,4,6,14H,1,3H2,(H,15,16);1,3H,2H2,(H,12,13);3-7H,2H2,1H3;10H,1-3H2;3H2,1-2H3;2H,1H2;1H/t13-;12-;;;;6-;;;;;;/m01...0....../s1
• InChIKey: ABZVNKXSIAUJSC-CFVZNKADSA-N
• XLogP: 19.06
• TPSA: 506.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.99
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one?

The IUPAC name of (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one (CID 157067116) is (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one.

What is the SMILES notation for (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one?

The canonical SMILES for (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one is CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1.CC1(C)OC(=O)CC(=O)O1.CCc1ccccc1.COC(=O)CC(=O)Cc1cc(F)c(F)cc1F.FC(F)(F)c1nnc2n1CCNC2.N=O.NO.O=C(C[C@@H](O)Cc1cc(F)c(F)cc1F)NOCc1ccccc1.O=C(O)C[C@@H](O)Cc1cc(F)c(F)cc1F.O=C(O)C[C@H](Cc1ccccc1)Cc1cc(F)c(F)cc1F.O=C(O)Cc1cc(F)c(F)cc1F.O=C1CC(Cc2cc(F)c(F)cc2F)C1.

What is the InChIKey of (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one?

The InChIKey is ABZVNKXSIAUJSC-CFVZNKADSA-N. The full InChI is InChI=1S/C17H16F3NO3.C17H15F3O2.C14H11F3O5.C11H9F3O3.C11H9F3O.C10H9F3O3.C8H5F3O2.C8H10.C6H7F3N4.C6H8O4.H3NO.HNO/c18-14-9-16(20)15(19)7-12(14)6-13(22)8-17(23)21-24-10-11-4-2-1-3-5-11;18-14-10-16(20)15(19)9-13(14)7-12(8-17(21)22)6-11-4-2-1-3-5-11;1-14(2)21-12(19)11(13(20)22-14)10(18)4-6-3-8(16)9(17)5-7(6)15;1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12;12-9-5-11(14)10(13)4-7(9)1-6-2-8(15)3-6;11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;9-5-3-7(11)6(10)1-4(5)2-8(12)13;1-2-8-6-4-3-5-7-8;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;1-6(2)9-4(7)3-5(8)10-6;2*1-2/h1-5,7,9,13,22H,6,8,10H2,(H,21,23);1-5,9-10,12H,6-8H2,(H,21,22);3,5,18H,4H2,1-2H3;3,5H,2,4H2,1H3;4-6H,1-3H2;2,4,6,14H,1,3H2,(H,15,16);1,3H,2H2,(H,12,13);3-7H,2H2,1H3;10H,1-3H2;3H2,1-2H3;2H,1H2;1H/t13-;12-;;;;6-;;;;;;/m01...0....../s1.

What are the key properties of (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one?

(3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one has a molecular weight of 2354.99 g/mol, XLogP of 19.06, 28 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-(2,4,5-trifluorophenyl)butanoic acid;2,2-dimethyl-1,3-dioxane-4,6-dione;ethylbenzene;hydroxylamine;(3S)-3-hydroxy-N-phenylmethoxy-4-(2,4,5-trifluorophenyl)butanamide;(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate;nitroxyl;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;3-[(2,4,5-trifluorophenyl)methyl]cyclobutan-1-one is sourced from PubChem (CID 157067116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).