3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C23H23ClF3N3O5 — CID 160812888

IUPAC3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1ccc(CNC(=O)c2cc(-c3ccccc3Cl)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN3O3.C2HF3O2/c1-25(2)11-12-27-16-9-7-15(8-10-16)14-23-21(26)20-13-19(24-28-20)17-5-3-4-6-18(17)22;3-2(4,5)1(6)7/h3-10,13H,11-12,14H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyGXJFWFDFKUTRGF-UHFFFAOYSA-N
MW513.90 g/mol
LogP4.50
Rot. Bonds8

About 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160812888) has the molecular formula C23H23ClF3N3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID160812888
Molecular FormulaC23H23ClF3N3O5
Molecular Weight513.90 g/mol
Exact Mass513.13
IUPAC Name3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1ccc(CNC(=O)c2cc(-c3ccccc3Cl)no2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN3O3.C2HF3O2/c1-25(2)11-12-27-16-9-7-15(8-10-16)14-23-21(26)20-13-19(24-28-20)17-5-3-4-6-18(17)22;3-2(4,5)1(6)7/h3-10,13H,11-12,14H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyGXJFWFDFKUTRGF-UHFFFAOYSA-N
XLogP4.50
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 160812888) is 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCOc1ccc(CNC(=O)c2cc(-c3ccccc3Cl)no2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GXJFWFDFKUTRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3.C2HF3O2/c1-25(2)11-12-27-16-9-7-15(8-10-16)14-23-21(26)20-13-19(24-28-20)17-5-3-4-6-18(17)22;3-2(4,5)1(6)7/h3-10,13H,11-12,14H2,1-2H3,(H,23,26);(H,6,7).
What are the key properties of 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.90 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160812888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).