2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid

C20H17F3N2O5 — CID 134150876

IUPAC2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)Cc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N2O3.C2HF3O2/c1-11-8-18(22)23-16-10-14(6-7-15(11)16)20-17(21)9-12-2-4-13(19)5-3-12;3-2(4,5)1(6)7/h2-8,10H,9,19H2,1H3,(H,20,21);(H,6,7)
InChIKeyCSHKNWKWBRBEAX-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.50
Rot. Bonds3

About 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid

2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 134150876) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID134150876
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)Cc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N2O3.C2HF3O2/c1-11-8-18(22)23-16-10-14(6-7-15(11)16)20-17(21)9-12-2-4-13(19)5-3-12;3-2(4,5)1(6)7/h2-8,10H,9,19H2,1H3,(H,20,21);(H,6,7)
InChIKeyCSHKNWKWBRBEAX-UHFFFAOYSA-N
XLogP3.50
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid (CID 134150876) is 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid is Cc1cc(=O)oc2cc(NC(=O)Cc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CSHKNWKWBRBEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C2HF3O2/c1-11-8-18(22)23-16-10-14(6-7-15(11)16)20-17(21)9-12-2-4-13(19)5-3-12;3-2(4,5)1(6)7/h2-8,10H,9,19H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid?
2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134150876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).