N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid

C21H19F3N4O6 — CID 22558403

IUPACN'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)C(=O)Nc2cccc(CN)c2)ccc1-c1cnco1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O4.C2HF3O2/c1-26-16-8-14(5-6-15(16)17-10-21-11-27-17)23-19(25)18(24)22-13-4-2-3-12(7-13)9-20;3-2(4,5)1(6)7/h2-8,10-11H,9,20H2,1H3,(H,22,24)(H,23,25);(H,6,7)
InChIKeyFPOZTQGIKPYFBR-UHFFFAOYSA-N
MW480.40 g/mol
LogP3.02
Rot. Bonds5

About N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid

N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid (PubChem CID 22558403) has the molecular formula C21H19F3N4O6 and a molecular weight of 480.40 g/mol. Its IUPAC name is N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
PubChem CID22558403
Molecular FormulaC21H19F3N4O6
Molecular Weight480.40 g/mol
Exact Mass480.13
IUPAC NameN'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)C(=O)Nc2cccc(CN)c2)ccc1-c1cnco1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O4.C2HF3O2/c1-26-16-8-14(5-6-15(16)17-10-21-11-27-17)23-19(25)18(24)22-13-4-2-3-12(7-13)9-20;3-2(4,5)1(6)7/h2-8,10-11H,9,20H2,1H3,(H,22,24)(H,23,25);(H,6,7)
InChIKeyFPOZTQGIKPYFBR-UHFFFAOYSA-N
XLogP3.02
TPSA156.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid (CID 22558403) is N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)C(=O)Nc2cccc(CN)c2)ccc1-c1cnco1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FPOZTQGIKPYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4.C2HF3O2/c1-26-16-8-14(5-6-15(16)17-10-21-11-27-17)23-19(25)18(24)22-13-4-2-3-12(7-13)9-20;3-2(4,5)1(6)7/h2-8,10-11H,9,20H2,1H3,(H,22,24)(H,23,25);(H,6,7).
What are the key properties of N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?
N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)phenyl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22558403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).