3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid

C21H19F3N2O5 — CID 134139931

IUPAC3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N2O3.C2HF3O2/c1-12-10-19(23)24-17-11-15(7-8-16(12)17)21-18(22)9-4-13-2-5-14(20)6-3-13;3-2(4,5)1(6)7/h2-3,5-8,10-11H,4,9,20H2,1H3,(H,21,22);(H,6,7)
InChIKeyFRLUNMYFFZKOPV-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.89
Rot. Bonds4

About 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid

3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 134139931) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID134139931
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Name3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N2O3.C2HF3O2/c1-12-10-19(23)24-17-11-15(7-8-16(12)17)21-18(22)9-4-13-2-5-14(20)6-3-13;3-2(4,5)1(6)7/h2-3,5-8,10-11H,4,9,20H2,1H3,(H,21,22);(H,6,7)
InChIKeyFRLUNMYFFZKOPV-UHFFFAOYSA-N
XLogP3.89
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.89
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 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid (CID 134139931) is 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(N)cc3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FRLUNMYFFZKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C2HF3O2/c1-12-10-19(23)24-17-11-15(7-8-16(12)17)21-18(22)9-4-13-2-5-14(20)6-3-13;3-2(4,5)1(6)7/h2-3,5-8,10-11H,4,9,20H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid?
3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134139931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).