N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C25H27F3N4O6 — CID 175832261

IUPACN-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)ccc1NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O4.C2HF3O2/c1-3-30-21-13-16(7-8-19(21)25-15(2)28)17-5-4-6-18(23(17)29)20-14-22(26-31-20)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h4-8,13-14,24,29H,3,9-12H2,1-2H3,(H,25,28);(H,6,7)
InChIKeyQQYZQWXSAOLDEP-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.11
Rot. Bonds6

About N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 175832261) has the molecular formula C25H27F3N4O6 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID175832261
Molecular FormulaC25H27F3N4O6
Molecular Weight536.51 g/mol
Exact Mass536.19
IUPAC NameN-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)ccc1NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O4.C2HF3O2/c1-3-30-21-13-16(7-8-19(21)25-15(2)28)17-5-4-6-18(23(17)29)20-14-22(26-31-20)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h4-8,13-14,24,29H,3,9-12H2,1-2H3,(H,25,28);(H,6,7)
InChIKeyQQYZQWXSAOLDEP-UHFFFAOYSA-N
XLogP4.11
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166165614
2,2,2-trifluoro-N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166165917
N-[2-fluoro-4-[2-hydroxy-3-[3-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-oxazol-5-yl]phenyl]phenyl]acetamide
CID 166166049
N-[2-cyclopropyloxy-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166166195
N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 166166364
N-[4-[3-[3-(4-ethylpiperazin-1-yl)-1,2-oxazol-5-yl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166166496
N-[2-cyclobutyloxy-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166166575
N-[3-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166166626
N-[2-(difluoromethoxy)-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166166757
N-[2-fluoro-4-[2-hydroxy-3-[3-(4-propan-2-ylpiperazin-1-yl)-1,2-oxazol-5-yl]phenyl]phenyl]acetamide
CID 166166848
N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166166928
2-fluoro-N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
CID 166167020

Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 175832261) is N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)ccc1NC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QQYZQWXSAOLDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.C2HF3O2/c1-3-30-21-13-16(7-8-19(21)25-15(2)28)17-5-4-6-18(23(17)29)20-14-22(26-31-20)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h4-8,13-14,24,29H,3,9-12H2,1-2H3,(H,25,28);(H,6,7).
What are the key properties of N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 536.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).