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

C22H21F3N2O5 — CID 134132324

IUPAC4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCCc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N2O3.C2HF3O2/c1-13-11-20(24)25-18-12-16(9-10-17(13)18)22-19(23)4-2-3-14-5-7-15(21)8-6-14;3-2(4,5)1(6)7/h5-12H,2-4,21H2,1H3,(H,22,23);(H,6,7)
InChIKeyFPQCPTXURLDRMP-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.28
Rot. Bonds5

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

4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 134132324) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID134132324
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCCc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N2O3.C2HF3O2/c1-13-11-20(24)25-18-12-16(9-10-17(13)18)22-19(23)4-2-3-14-5-7-15(21)8-6-14;3-2(4,5)1(6)7/h5-12H,2-4,21H2,1H3,(H,22,23);(H,6,7)
InChIKeyFPQCPTXURLDRMP-UHFFFAOYSA-N
XLogP4.28
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.28
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'}

Analyze 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid (CID 134132324) is 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid is Cc1cc(=O)oc2cc(NC(=O)CCCc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FPQCPTXURLDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3.C2HF3O2/c1-13-11-20(24)25-18-12-16(9-10-17(13)18)22-19(23)4-2-3-14-5-7-15(21)8-6-14;3-2(4,5)1(6)7/h5-12H,2-4,21H2,1H3,(H,22,23);(H,6,7).
What are the key properties of 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134132324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).