2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C28H22F6N6O6 — CID 53495939

IUPAC2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCn1ccnc1)C(O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21F3N6O4.C2HF3O2/c27-26(28,29)19-20(33-38-22(19)17-5-2-1-3-6-17)25-32-23(34-39-25)18-9-7-16(8-10-18)21(36)24(37)31-11-4-13-35-14-12-30-15-35;3-2(4,5)1(6)7/h1-3,5-10,12,14-15,21,36H,4,11,13H2,(H,31,37);(H,6,7)
InChIKeyPRWQNIDDVKAFIR-UHFFFAOYSA-N
MW652.51 g/mol
LogP5.15
Rot. Bonds9

About 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53495939) has the molecular formula C28H22F6N6O6 and a molecular weight of 652.51 g/mol. Its IUPAC name is 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID53495939
Molecular FormulaC28H22F6N6O6
Molecular Weight652.51 g/mol
Exact Mass652.15
IUPAC Name2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCn1ccnc1)C(O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21F3N6O4.C2HF3O2/c27-26(28,29)19-20(33-38-22(19)17-5-2-1-3-6-17)25-32-23(34-39-25)18-9-7-16(8-10-18)21(36)24(37)31-11-4-13-35-14-12-30-15-35;3-2(4,5)1(6)7/h1-3,5-10,12,14-15,21,36H,4,11,13H2,(H,31,37);(H,6,7)
InChIKeyPRWQNIDDVKAFIR-UHFFFAOYSA-N
XLogP5.15
TPSA169.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 53495939) is 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(NCCCn1ccnc1)C(O)c1ccc(-c2noc(-c3noc(-c4ccccc4)c3C(F)(F)F)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PRWQNIDDVKAFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O4.C2HF3O2/c27-26(28,29)19-20(33-38-22(19)17-5-2-1-3-6-17)25-32-23(34-39-25)18-9-7-16(8-10-18)21(36)24(37)31-11-4-13-35-14-12-30-15-35;3-2(4,5)1(6)7/h1-3,5-10,12,14-15,21,36H,4,11,13H2,(H,31,37);(H,6,7).
What are the key properties of 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.51 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(3-imidazol-1-ylpropyl)-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).