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

C23H23F3N4O6 — CID 175539722

IUPACmethyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(-c2ccccc2)c(O)c1-c1cc(N2CCNCC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O4.C2HF3O2/c1-28-21(27)23-16-8-7-15(14-5-3-2-4-6-14)20(26)19(16)17-13-18(24-29-17)25-11-9-22-10-12-25;3-2(4,5)1(6)7/h2-8,13,22,26H,9-12H2,1H3,(H,23,27);(H,6,7)
InChIKeyUVMAMVTVLSZPOY-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.94
Rot. Bonds4

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

methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 175539722) has the molecular formula C23H23F3N4O6 and a molecular weight of 508.45 g/mol. Its IUPAC name is methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID175539722
Molecular FormulaC23H23F3N4O6
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Namemethyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(-c2ccccc2)c(O)c1-c1cc(N2CCNCC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O4.C2HF3O2/c1-28-21(27)23-16-8-7-15(14-5-3-2-4-6-14)20(26)19(16)17-13-18(24-29-17)25-11-9-22-10-12-25;3-2(4,5)1(6)7/h2-8,13,22,26H,9-12H2,1H3,(H,23,27);(H,6,7)
InChIKeyUVMAMVTVLSZPOY-UHFFFAOYSA-N
XLogP3.94
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 175539722) is methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc(-c2ccccc2)c(O)c1-c1cc(N2CCNCC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is UVMAMVTVLSZPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.C2HF3O2/c1-28-21(27)23-16-8-7-15(14-5-3-2-4-6-14)20(26)19(16)17-13-18(24-29-17)25-11-9-22-10-12-25;3-2(4,5)1(6)7/h2-8,13,22,26H,9-12H2,1H3,(H,23,27);(H,6,7).
What are the key properties of methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 508.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-hydroxy-4-phenyl-2-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175539722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).