[amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

C30H27F3N4O8 — CID 10532025

About [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 10532025) has the molecular formula C30H27F3N4O8 and a molecular weight of 628.56 g/mol. Its IUPAC name is [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• PubChem CID: 10532025
• Molecular Formula: C30H27F3N4O8
• Molecular Weight: 628.56 g/mol
• Exact Mass: 628.18
• IUPAC Name: [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• SMILES: COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H26N4O6.C2HF3O2/c1-36-24(33)16-28(15-23(32-38-28)18-6-5-7-19(14-18)25(29)30)27(35)31-20-12-10-17(11-13-20)21-8-3-4-9-22(21)26(34)37-2;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3,(H3,29,30)(H,31,35);(H,6,7)
• InChIKey: TXIZDDIQCJLCAI-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 195.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 10532025) is [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1.O=C([O-])C(F)(F)F.

What is the InChIKey of [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The InChIKey is TXIZDDIQCJLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6.C2HF3O2/c1-36-24(33)16-28(15-23(32-38-28)18-6-5-7-19(14-18)25(29)30)27(35)31-20-12-10-17(11-13-20)21-8-3-4-9-22(21)26(34)37-2;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3,(H3,29,30)(H,31,35);(H,6,7).

What are the key properties of [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

[amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 628.56 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[3-[5-[[4-(2-methoxycarbonylphenyl)phenyl]carbamoyl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10532025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).